2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-chlorobenzoate

• ChemBase ID: 187419
• Molecular Formular: C17H15ClO3
• Molecular Mass: 302.7522
• Monoisotopic Mass: 302.07097202
• SMILES: c1(c(=O)c(cc(cc1C)C)C)OC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Oc1c(C)cc(cc(c1=O)C)C
• InChI: InChI=1S/C17H15ClO3/c1-10-8-11(2)15(19)16(12(3)9-10)21-17(20)13-4-6-14(18)7-5-13/h4-9H,1-3H3
• InChIKey: PDPAMMYSJLPRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-chlorobenzoate
• IUPAC Traditional name: 2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-chlorobenzoate

Database IDs

• PubChem SID: 164243329
• PubChem CID: 873418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5388155
• LogD (pH = 7.4): 4.5388155
• Log P: 4.5388155
• Molar Refractivity: 85.6669 cm^3
• Polarizability: 31.813135 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds