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

C24H23Cl3N2O2 — CID 15144943

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(Cl)c(Cl)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H23Cl3N2O2/c1-2-3-8-23-28-14-19(29(23)15-17-6-4-5-7-20(17)25)13-18(24(30)31)11-16-9-10-21(26)22(27)12-16/h4-7,9-10,12-14H,2-3,8,11,15H2,1H3,(H,30,31)/b18-13+
InChIKeyWUNAGXZZIQAIEW-QGOAFFKASA-N
MW477.82 g/mol
LogP6.94
Rot. Bonds9

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

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid (PubChem CID 15144943) has the molecular formula C24H23Cl3N2O2 and a molecular weight of 477.82 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid
PubChem CID15144943
Molecular FormulaC24H23Cl3N2O2
Molecular Weight477.82 g/mol
Exact Mass476.08
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(Cl)c(Cl)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H23Cl3N2O2/c1-2-3-8-23-28-14-19(29(23)15-17-6-4-5-7-20(17)25)13-18(24(30)31)11-16-9-10-21(26)22(27)12-16/h4-7,9-10,12-14H,2-3,8,11,15H2,1H3,(H,30,31)/b18-13+
InChIKeyWUNAGXZZIQAIEW-QGOAFFKASA-N
XLogP6.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.82
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dichlorophenyl)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-dichlorophenyl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid (CID 15144943) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)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-dichlorophenyl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(Cl)c(Cl)c2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid?
The InChIKey is WUNAGXZZIQAIEW-QGOAFFKASA-N. The full InChI is InChI=1S/C24H23Cl3N2O2/c1-2-3-8-23-28-14-19(29(23)15-17-6-4-5-7-20(17)25)13-18(24(30)31)11-16-9-10-21(26)22(27)12-16/h4-7,9-10,12-14H,2-3,8,11,15H2,1H3,(H,30,31)/b18-13+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dichlorophenyl)methyl]prop-2-enoic acid has a molecular weight of 477.82 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 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-dichlorophenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).