3,4-dimethyl-2-oxo-2H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 193896
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)c1ccc(cc1)OC)cc2)C)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H16O5/c1-11-12(2)18(20)24-17-10-15(8-9-16(11)17)23-19(21)13-4-6-14(22-3)7-5-13/h4-10H,1-3H3
• InChIKey: GZYSYDANOYRGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249806
• PubChem CID: 906646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9820688
• LogD (pH = 7.4): 3.9820688
• Log P: 3.9820688
• Molar Refractivity: 88.4538 cm^3
• Polarizability: 34.052837 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds