3-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 188501
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(c(oc2c(c1=O)cccc2)c1ccccc1)OC
• Canonical SMILES: COc1c(oc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-18-16-14(17)12-9-5-6-10-13(12)19-15(16)11-7-3-2-4-8-11/h2-10H,1H3
• InChIKey: ZAIANDVQAMEDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 3-methoxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164244411
• PubChem CID: 146013

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.833388
• LogD (pH = 7.4): 2.833388
• Log P: 2.833388
• Molar Refractivity: 73.6898 cm^3
• Polarizability: 27.794628 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