7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase ID: 189783
• Molecular Formular: C23H17ClO5
• Molecular Mass: 408.83108
• Monoisotopic Mass: 408.07645132
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(Cl)cc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H17ClO5/c1-26-17-6-8-18(9-7-17)29-22-14-28-21-12-19(10-11-20(21)23(22)25)27-13-15-2-4-16(24)5-3-15/h2-12,14H,13H2,1H3
• InChIKey: WLICGUVESIHQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC Traditional name: 7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one

Database IDs

• PubChem SID: 164245693
• PubChem CID: 1184518

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.239684
• LogD (pH = 7.4): 5.239684
• Log P: 5.239684
• Molar Refractivity: 109.8592 cm^3
• Polarizability: 42.368755 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds