7-[(4-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4H-chromen-4-one

• ChemBase ID: 183693
• Molecular Formular: C26H21ClO5
• Molecular Mass: 448.89494
• Monoisotopic Mass: 448.10775145
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(Cl)cc1)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: Clc1ccc(cc1)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C26H21ClO5/c1-16-25(18-5-10-22-24(13-18)30-12-2-11-29-22)26(28)21-9-8-20(14-23(21)32-16)31-15-17-3-6-19(27)7-4-17/h3-10,13-14H,2,11-12,15H2,1H3
• InChIKey: DATRWOVLWRWIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(4-chlorophenyl)methoxy]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylchromen-4-one

Database IDs

• PubChem SID: 164239603
• PubChem CID: 1109329

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.28358
• LogD (pH = 7.4): 5.28358
• Log P: 5.28358
• Molar Refractivity: 123.2627 cm^3
• Polarizability: 47.229908 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds