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

• ChemBase ID: 194897
• Molecular Formular: C17H12O5
• Molecular Mass: 296.27418
• Monoisotopic Mass: 296.06847348
• SMILES: C(=O)(Oc1cc2oc(=O)ccc2cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C17H12O5/c1-20-13-4-2-3-12(9-13)17(19)21-14-7-5-11-6-8-16(18)22-15(11)10-14/h2-10H,1H3
• InChIKey: UDJBACIPSFUHRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250807
• PubChem CID: 906993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2871237
• LogD (pH = 7.4): 3.2871237
• Log P: 3.2871237
• Molar Refractivity: 79.8147 cm^3
• Polarizability: 30.379513 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