3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 193408
• Molecular Formular: C22H16O5
• Molecular Mass: 360.35944
• Monoisotopic Mass: 360.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)c1occc1)Cc1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1Cc1ccccc1)C)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O5/c1-14-17-10-9-16(26-22(24)19-8-5-11-25-19)13-20(17)27-21(23)18(14)12-15-6-3-2-4-7-15/h2-11,13H,12H2,1H3
• InChIKey: FFVDTUCIUDNLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164249318
• PubChem CID: 1332403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7783594
• LogD (pH = 7.4): 4.7783594
• Log P: 4.7783594
• Molar Refractivity: 99.0775 cm^3
• Polarizability: 37.99924 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds