4-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-4-oxobutanoic acid

• ChemBase ID: 182074
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: N1(N=C2C(C1c1ccc(cc1)OC)CCC/C/2=C\c1ccc(cc1)OC)C(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CCCC2C1=NN(C2c1ccc(cc1)OC)C(=O)CCC(=O)O
• InChI: InChI=1S/C26H28N2O5/c1-32-20-10-6-17(7-11-20)16-19-4-3-5-22-25(19)27-28(23(29)14-15-24(30)31)26(22)18-8-12-21(33-2)13-9-18/h6-13,16,22,26H,3-5,14-15H2,1-2H3,(H,30,31)/b19-16+
• InChIKey: ZZVWZXKNRNMQJM-KNTRCKAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid

Database IDs

• PubChem SID: 164237984
• PubChem CID: 6287216

CALCULATED PROPERTIES

• Acid pKa: 4.205216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.949988
• LogD (pH = 7.4): 1.2339455
• Log P: 4.2640815
• Molar Refractivity: 124.4039 cm^3
• Polarizability: 47.879414 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds