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168689-49-4

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Basic Information
CAS No.: 168689-49-4
Name: hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate
Molecular Structure:
Molecular Structure of 168689-49-4 (hexadecyl 4-chloro-3-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentamido]benzoate)
Formula: C35H53ClN2O7
Molecular Weight: 649.26
Synonyms: Hexadecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-4,4-dimethyl-1,3-dioxopentyl]amino]benzoate;
EINECS: 418-550-9
Density: 1.127 g/cm3
Risk Codes: 53
Safety: 61
PSA: 122.57000
LogP: 9.24520
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Specification

The Benzoic acid, 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-4,4-dimethyl-1,3-d ioxopentyl]amino]-, hexadecyl ester, with the CAS registry number 168689-49-4, is also known as Hexadecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-4,4-dimethyl-1,3-dioxopentyl]amino]benzoate. Its EINECS registry number is 418-550-9. This chemical's molecular formula is C35H53ClN2O7 and molecular weight is 649.26. What's more, both its IUPAC name and systematic name are the same which is called Hexadecyl 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

Physical properties about Benzoic acid, 4-chloro-3-[[2-(5,5-dimethyl-2,4-dioxo-3-oxazolidinyl)-4,4-dimethyl-1,3-d ioxopentyl]amino]-, hexadecyl ester are: (1)ACD/LogP: 11.583; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.58; (4)ACD/LogD (pH 7.4): 11.45; (5)ACD/BCF (pH 5.5): 1000000.00; (6)ACD/BCF (pH 7.4): 1000000.00; (7)ACD/KOC (pH 5.5): 10000000.00; (8)ACD/KOC (pH 7.4): 10000000.00; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 119.08 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 176.352 cm3; (15)Molar Volume: 575.948 cm3; (16)Polarizability: 69.911×10-24cm3; (17)Surface Tension: 43.979 dyne/cm; (18)Density: 1.127 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1cc(C(=O)OCCCCCCCCCCCCCCCC)ccc1Cl)C(N2C(=O)C(OC2=O)(C)C)C(=O)C(C)(C)C
(2) InChI: InChI=1S/C35H53ClN2O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-44-31(41)25-21-22-26(36)27(24-25)37-30(40)28(29(39)34(2,3)4)38-32(42)35(5,6)45-33(38)43/h21-22,24,28H,7-20,23H2,1-6H3,(H,37,40)
(3) InChIKey: AXHHFGVVBVHHPY-UHFFFAOYSA-N