2-oxo-4-phenyl-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 194654
• Molecular Formular: C23H16O5
• Molecular Mass: 372.37014
• Monoisotopic Mass: 372.09977361
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)c1cc(OC)ccc1)cc2)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H16O5/c1-26-17-9-5-8-16(12-17)23(25)27-18-10-11-19-20(15-6-3-2-4-7-15)14-22(24)28-21(19)13-18/h2-14H,1H3
• InChIKey: LEBVQBZEIQHBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164250564
• PubChem CID: 1748300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.720322
• LogD (pH = 7.4): 4.720322
• Log P: 4.720322
• Molar Refractivity: 113.3674 cm^3
• Polarizability: 39.947784 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds