4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid

• ChemBase ID: 2202
• Molecular Formular: C24H26O3
• Molecular Mass: 362.46144
• Monoisotopic Mass: 362.18819469
• SMILES: CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
• InChIKey: ZXQHMEUGMCXKLO-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
• IUPAC Traditional name: 4-[(1E)-3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]benzoic acid
• Synonyms: 4-[3-Oxo-3-(5,5,8,8-Tetramethyl-5,6,7,8-Tetrahydro-Naphthalen-2-Yl)-Propenyl]-Benzoic Acid

Database IDs

• PubChem SID: 46505888; 160965655
• PubChem CID: 445576

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1090918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7692256
• LogD (pH = 7.4): 3.0810928
• Log P: 6.174295
• Molar Refractivity: 109.6628 cm^3
• Polarizability: 41.507454 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.84
• LOG S: -6.51
• Solubility (Water): 1.12e-04 g/l

DETAILS

DrugBank - DB02466

Drug information: experimental