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

• ChemBase ID: 188337
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: o1c2c(ccc1=O)ccc(c2)OCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C17H14O4/c1-19-14-4-2-3-12(9-14)11-20-15-7-5-13-6-8-17(18)21-16(13)10-15/h2-10H,11H2,1H3
• InChIKey: JTXXBKWZLWHUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244247
• PubChem CID: 885340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.19249
• LogD (pH = 7.4): 3.19249
• Log P: 3.19249
• Molar Refractivity: 79.0876 cm^3
• Polarizability: 30.320206 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