7-[(3-chlorophenyl)methoxy]-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 190705
• Molecular Formular: C23H17ClO4
• Molecular Mass: 392.83168
• Monoisotopic Mass: 392.0815367
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1cc(Cl)ccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C23H17ClO4/c1-26-21-8-3-2-7-18(21)20-14-28-22-12-17(9-10-19(22)23(20)25)27-13-15-5-4-6-16(24)11-15/h2-12,14H,13H2,1H3
• InChIKey: BKPBSSQOJJDBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-chlorophenyl)methoxy]-3-(2-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 7-[(3-chlorophenyl)methoxy]-3-(2-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164246615
• PubChem CID: 1571980

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.350744
• LogD (pH = 7.4): 5.350744
• Log P: 5.350744
• Molar Refractivity: 108.084 cm^3
• Polarizability: 41.754005 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