methyl 2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate

• ChemBase ID: 172911
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1cc(cc2c1OC(=O)CC2c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)C(CC(=O)O2)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-20-17(19)12-7-8-15-14(9-12)13(10-16(18)21-15)11-5-3-2-4-6-11/h2-9,13H,10H2,1H3
• InChIKey: KJRRDCSIUBYJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• IUPAC Traditional name: methyl 2-oxo-4-phenyl-3,4-dihydro-1-benzopyran-6-carboxylate
• Synonyms: 3,4-Dihydro-2-oxo-4-phenyl-2H-1-benzopyran-6-carboxylic Acid Methyl Ester; rac 6-Methoxycarbonyl-4-phenyl-3,4-dihydrocoumarin

Database IDs

• CAS Number: 380636-42-0
• PubChem SID: 164228821
• PubChem CID: 23533011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3104694
• LogD (pH = 7.4): 3.3104694
• Log P: 3.3104694
• Molar Refractivity: 77.1242 cm^3
• Polarizability: 29.876928 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid