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

• ChemBase ID: 198290
• Molecular Formular: C23H16O5
• Molecular Mass: 372.37014
• Monoisotopic Mass: 372.09977361
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(OC)ccc1)cc2)c1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C23H16O5/c1-26-17-9-5-8-16(12-17)23(25)28-18-10-11-19-21(13-18)27-14-20(22(19)24)15-6-3-2-4-7-15/h2-14H,1H3
• InChIKey: WLWXFAJUJKMVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254200
• PubChem CID: 992383

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8413324
• LogD (pH = 7.4): 4.8413324
• Log P: 4.8413324
• Molar Refractivity: 104.0063 cm^3
• Polarizability: 39.932926 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