3-(4-chlorophenyl)-7,8-dimethoxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 185902
• Molecular Formular: C18H15ClO4
• Molecular Mass: 330.7623
• Monoisotopic Mass: 330.06588664
• SMILES: c1(=O)c(c(oc2c1ccc(c2OC)OC)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1c(OC)ccc2c1oc(C)c(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H15ClO4/c1-10-15(11-4-6-12(19)7-5-11)16(20)13-8-9-14(21-2)18(22-3)17(13)23-10/h4-9H,1-3H3
• InChIKey: PCQMTUORUMCAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-7,8-dimethoxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-7,8-dimethoxy-2-methylchromen-4-one

Database IDs

• PubChem SID: 164241812
• PubChem CID: 929180

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8283432
• LogD (pH = 7.4): 3.8283432
• Log P: 3.8283432
• Molar Refractivity: 89.2905 cm^3
• Polarizability: 34.024868 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds