(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid

C26H29ClN2O4 — CID 15144935

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(OC)c(OC)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C26H29ClN2O4/c1-4-5-10-25-28-16-21(29(25)17-19-8-6-7-9-22(19)27)15-20(26(30)31)13-18-11-12-23(32-2)24(14-18)33-3/h6-9,11-12,14-16H,4-5,10,13,17H2,1-3H3,(H,30,31)/b20-15+
InChIKeyMNGJIGCQEBFWQQ-HMMYKYKNSA-N
MW468.98 g/mol
LogP5.66
Rot. Bonds11

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 15144935) has the molecular formula C26H29ClN2O4 and a molecular weight of 468.98 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid
PubChem CID15144935
Molecular FormulaC26H29ClN2O4
Molecular Weight468.98 g/mol
Exact Mass468.18
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(OC)c(OC)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C26H29ClN2O4/c1-4-5-10-25-28-16-21(29(25)17-19-8-6-7-9-22(19)27)15-20(26(30)31)13-18-11-12-23(32-2)24(14-18)33-3/h6-9,11-12,14-16H,4-5,10,13,17H2,1-3H3,(H,30,31)/b20-15+
InChIKeyMNGJIGCQEBFWQQ-HMMYKYKNSA-N
XLogP5.66
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid (CID 15144935) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(OC)c(OC)c2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid?
The InChIKey is MNGJIGCQEBFWQQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C26H29ClN2O4/c1-4-5-10-25-28-16-21(29(25)17-19-8-6-7-9-22(19)27)15-20(26(30)31)13-18-11-12-23(32-2)24(14-18)33-3/h6-9,11-12,14-16H,4-5,10,13,17H2,1-3H3,(H,30,31)/b20-15+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 468.98 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).