14-(4-chlorophenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 187161
• Molecular Formular: C21H15ClO3
• Molecular Mass: 350.795
• Monoisotopic Mass: 350.07097202
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C21H15ClO3/c1-11-19-17(18(10-24-19)12-5-7-13(22)8-6-12)9-16-14-3-2-4-15(14)21(23)25-20(11)16/h5-10H,2-4H2,1H3
• InChIKey: FRZLNYDJMMLNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-chlorophenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 14-(4-chlorophenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164243071
• PubChem CID: 986552

CALCULATED PROPERTIES

• Log P: 5.382962
• Molar Refractivity: 96.8098 cm^3
• Polarizability: 39.464764 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.382962
• LogD (pH = 7.4): 5.382962

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds