6-chloro-7-methoxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 182298
• Molecular Formular: C16H11ClO3
• Molecular Mass: 286.70974
• Monoisotopic Mass: 286.03967189
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OC)c1ccccc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C16H11ClO3/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9H,1H3
• InChIKey: FPJCPHPCALENTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-methoxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-methoxy-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164238208
• PubChem CID: 678257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6629317
• LogD (pH = 7.4): 3.6629317
• Log P: 3.6629317
• Molar Refractivity: 86.3693 cm^3
• Polarizability: 29.684832 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds