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Basic Information
CAS No.: 78497-53-7
Name: 2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(4-((7-oxo-7H-furo(3,2-g)(1)ben zopyran-9-yl)oxy)butyl)-
Molecular Structure:
Molecular Structure of 78497-53-7 (2,4(1H,3H)-Pyrimidinedione, 5-methyl-1-(4-((7-oxo-7H-furo(3,2-g)(1)ben zopyran-9-yl)oxy)butyl)-)
Formula: C20H18N2O6
Molecular Weight: 382.373
Synonyms: 7H-Furo[3,2-g][1]benzopyran, 2,4(1H,3H)-pyrimidinedionederiv.;9-(1-Thyminylbutoxy)psoralen;
Density: 1.358 g/cm3
PSA: 107.70000
LogP: 2.96910
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    78497-53-7

    2,4(1H,3H)-Pyrimidinedione,5-methyl-1-[4-[(7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]butyl]-

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Specification

The 2,4(1H,3H)-Pyrimidinedione,5-methyl-1-[4-[(7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]butyl]-, with the CAS registry number 78497-53-7, is also known as 5-Methyl-1-{4-[(7-oxo-7H-furo[3,2-g]chromen-9-yl)oxy]butyl}pyrimidine-2,4(1H,3H)-dione. This chemical's molecular formula is C20H18N2O6 and molecular weight is 382.3667. What's more, its IUPAC name is called 5-Methyl-1-[4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutyl]pyrimidine-2,4-dione.

Physical properties about 2,4(1H,3H)-Pyrimidinedione,5-methyl-1-[4-[(7-oxo-7H-furo[3,2-g][1]benzopyran-9-yl)oxy]butyl]- are: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.3; (6)ACD/BCF (pH 7.4): 14.26; (7)ACD/KOC (pH 5.5): 233.65; (8)ACD/KOC (pH 7.4): 233.09; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 89.29 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 98.42 cm3; (15)Molar Volume: 281.3 cm3; (16)Surface Tension: 54.4 dyne/cm; (17)Density: 1.358 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\C(=C/N(C(=O)N1)CCCCOc4c2OC(=O)/C=C\c2cc3c4occ3)C
(2) InChI: InChI=1/C20H18N2O6/c1-12-11-22(20(25)21-19(12)24)7-2-3-8-26-18-16-14(6-9-27-16)10-13-4-5-15(23)28-17(13)18/h4-6,9-11H,2-3,7-8H2,1H3,(H,21,24,25)
(3) InChIKey: WGQVRFZCBOMMDQ-UHFFFAOYAT