(2E)-3-[phenyl(3,3,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 194456
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C1(C(CC2=C(C1)CCCC2(C)C)(C)C)N(C(=O)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N(C1CC2=C(CC1(C)C)C(CCC2)(C)C)c1ccccc1)/C=C/C(=O)O
• InChI: InChI=1S/C24H31NO3/c1-23(2)14-8-9-17-15-20(24(3,4)16-19(17)23)25(18-10-6-5-7-11-18)21(26)12-13-22(27)28/h5-7,10-13,20H,8-9,14-16H2,1-4H3,(H,27,28)/b13-12+
• InChIKey: SXSWWVPRDDMGOA-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[phenyl(3,3,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[phenyl(3,3,5,5-tetramethyl-1,2,4,6,7,8-hexahydronaphthalen-2-yl)carbamoyl]prop-2-enoic acid

Database IDs

• PubChem SID: 164250366
• PubChem CID: 6061568

CALCULATED PROPERTIES

• Acid pKa: 3.8134086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2474122
• LogD (pH = 7.4): 1.6806521
• Log P: 4.9369764
• Molar Refractivity: 111.9882 cm^3
• Polarizability: 43.24386 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds