14-(4-chlorophenyl)-12-methyl-9,16-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

• ChemBase ID: 186978
• Molecular Formular: C22H17ClO3
• Molecular Mass: 364.82158
• Monoisotopic Mass: 364.08662208
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1ccc(cc1)Cl)C)CCCC3
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1c(C)cc1c2c2CCCCc2c(=O)o1
• InChI: InChI=1S/C22H17ClO3/c1-12-10-18-20(15-4-2-3-5-16(15)22(24)26-18)21-19(12)17(11-25-21)13-6-8-14(23)9-7-13/h6-11H,2-5H2,1H3
• InChIKey: IXBVQFPHRNHTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-chlorophenyl)-12-methyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one
• IUPAC Traditional name: 14-(4-chlorophenyl)-12-methyl-9,16-dioxatetracyclo[8.7.0.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),10,12,14-pentaen-8-one

Database IDs

• PubChem SID: 164242888
• PubChem CID: 1589179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.827531
• LogD (pH = 7.4): 5.827531
• Log P: 5.827531
• Molar Refractivity: 101.4108 cm^3
• Polarizability: 41.311478 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds