16-(4-chlorophenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 196336
• Molecular Formular: C23H19ClO3
• Molecular Mass: 378.84816
• Monoisotopic Mass: 378.10227215
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C23H19ClO3/c1-13-21-19(20(12-26-21)14-7-9-15(24)10-8-14)11-18-16-5-3-2-4-6-17(16)23(25)27-22(13)18/h7-12H,2-6H2,1H3
• InChIKey: KXOHEESMHJYYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(4-chlorophenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 16-(4-chlorophenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164252246
• PubChem CID: 1800634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.2720995
• LogD (pH = 7.4): 6.2720995
• Log P: 6.2720995
• Molar Refractivity: 106.0118 cm^3
• Polarizability: 43.15561 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