3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 193188
• Molecular Formular: C23H18O5
• Molecular Mass: 374.38602
• Monoisotopic Mass: 374.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)c1occc1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C23H18O5/c1-14-17-10-11-19(27-23(25)20-9-6-12-26-20)15(2)21(17)28-22(24)18(14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3
• InChIKey: XCHYDVNTFZXRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-2-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164249098
• PubChem CID: 1317325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.291781
• LogD (pH = 7.4): 5.291781
• Log P: 5.291781
• Molar Refractivity: 104.1187 cm^3
• Polarizability: 39.764664 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds