methyl 4-({2-butyl-5-[(1E)-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoate

• ChemBase ID: 173423
• Molecular Formular: C25H28N2O4S
• Molecular Mass: 452.56582
• Monoisotopic Mass: 452.17697839
• SMILES: n1c(n(c(c1)/C=C(/C(=O)OC)\Cc1sccc1)Cc1ccc(cc1)C(=O)OC)CCCC
• Canonical SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)OC)/C=C(/C(=O)OC)\Cc1cccs1
• InChI: InChI=1S/C25H28N2O4S/c1-4-5-8-23-26-16-21(14-20(25(29)31-3)15-22-7-6-13-32-22)27(23)17-18-9-11-19(12-10-18)24(28)30-2/h6-7,9-14,16H,4-5,8,15,17H2,1-3H3/b20-14+
• InChIKey: SIBQTSXZPZMBEB-XSFVSMFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({2-butyl-5-[(1E)-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoate
• IUPAC Traditional name: methyl 4-({2-butyl-5-[(1E)-3-methoxy-3-oxo-2-(thiophen-2-ylmethyl)prop-1-en-1-yl]imidazol-1-yl}methyl)benzoate
• Synonyms: Eprosartan Dimethyl Ester; Methyl (E)-3-[2-Butyl-1-[(4-Carbomethoxyphenyl)methyl]imidazol-5-yl]-2-(2-thienylmethyl)-2-propenoate

Database IDs

• CAS Number: 133040-06-9
• PubChem SID: 164229333
• PubChem CID: 10411568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.972835
• LogD (pH = 7.4): 5.778445
• Log P: 5.8680134
• Molar Refractivity: 126.5625 cm^3
• Polarizability: 48.259136 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Oil