7-oxocyclohepta-1,3,5-trien-1-yl 3-chlorobenzoate

• ChemBase ID: 186589
• Molecular Formular: C14H9ClO3
• Molecular Mass: 260.67246
• Monoisotopic Mass: 260.02402183
• SMILES: C(=O)(Oc1c(=O)ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)Oc1cccccc1=O
• InChI: InChI=1S/C14H9ClO3/c15-11-6-4-5-10(9-11)14(17)18-13-8-3-1-2-7-12(13)16/h1-9H
• InChIKey: JDAYOQGSXVCMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242499
• PubChem CID: 767420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6565425
• LogD (pH = 7.4): 3.6565425
• Log P: 3.6565425
• Molar Refractivity: 72.7458 cm^3
• Polarizability: 26.296366 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds