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

• ChemBase ID: 189494
• Molecular Formular: C23H17ClO4
• Molecular Mass: 392.83168
• Monoisotopic Mass: 392.0815367
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1ccc(Cl)cc1)cc2)Oc1cc(ccc1)C
• Canonical SMILES: Clc1ccc(cc1)COc1ccc2c(c1)occ(c2=O)Oc1cccc(c1)C
• InChI: InChI=1S/C23H17ClO4/c1-15-3-2-4-19(11-15)28-22-14-27-21-12-18(9-10-20(21)23(22)25)26-13-16-5-7-17(24)8-6-16/h2-12,14H,13H2,1H3
• InChIKey: CXLYBAAHEHAIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245404
• PubChem CID: 1182807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.9107766
• LogD (pH = 7.4): 5.9107766
• Log P: 5.9107766
• Molar Refractivity: 108.4372 cm^3
• Polarizability: 41.606354 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds