7-oxocyclohepta-1,3,5-trien-1-yl 2-methoxybenzoate

• ChemBase ID: 185795
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: C(=O)(c1c(OC)cccc1)Oc1c(=O)ccccc1
• Canonical SMILES: COc1ccccc1C(=O)Oc1cccccc1=O
• InChI: InChI=1S/C15H12O4/c1-18-13-9-6-5-7-11(13)15(17)19-14-10-4-2-3-8-12(14)16/h2-10H,1H3
• InChIKey: KBVNEQMKKGNJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxocyclohepta-1,3,5-trien-1-yl 2-methoxybenzoate
• IUPAC Traditional name: 7-oxocyclohepta-1,3,5-trien-1-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164241705
• PubChem CID: 929144

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8948267
• LogD (pH = 7.4): 2.8948267
• Log P: 2.8948267
• Molar Refractivity: 74.4042 cm^3
• Polarizability: 26.938969 Å^3
• Polar Surface Area: 52.6 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds