6-chloro-7-[(4-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 195170
• Molecular Formular: C18H15ClO4
• Molecular Mass: 330.7623
• Monoisotopic Mass: 330.06588664
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OCc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)COc1cc2oc(=O)cc(c2cc1Cl)C
• InChI: InChI=1S/C18H15ClO4/c1-11-7-18(20)23-16-9-17(15(19)8-14(11)16)22-10-12-3-5-13(21-2)6-4-12/h3-9H,10H2,1-2H3
• InChIKey: LEAUMJSWZDOJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[(4-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[(4-methoxyphenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164251080
• PubChem CID: 907093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0959296
• LogD (pH = 7.4): 4.0959296
• Log P: 4.0959296
• Molar Refractivity: 88.1744 cm^3
• Polarizability: 34.05742 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds