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

C24H26ClN3O2 — CID 15144944

IUPAC(E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(N)cc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClN3O2/c1-2-3-8-23-27-15-21(28(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(26)12-10-17/h4-7,9-12,14-15H,2-3,8,13,16,26H2,1H3,(H,29,30)/b19-14+
InChIKeyXLNVCEDEMNNHQB-XMHGGMMESA-N
MW423.94 g/mol
LogP5.22
Rot. Bonds9

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

(E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 15144944) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID15144944
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name(E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccc(N)cc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C24H26ClN3O2/c1-2-3-8-23-27-15-21(28(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(26)12-10-17/h4-7,9-12,14-15H,2-3,8,13,16,26H2,1H3,(H,29,30)/b19-14+
InChIKeyXLNVCEDEMNNHQB-XMHGGMMESA-N
XLogP5.22
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]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)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 15144944) is (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccc(N)cc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is XLNVCEDEMNNHQB-XMHGGMMESA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-2-3-8-23-27-15-21(28(23)16-18-6-4-5-7-22(18)25)14-19(24(29)30)13-17-9-11-20(26)12-10-17/h4-7,9-12,14-15H,2-3,8,13,16,26H2,1H3,(H,29,30)/b19-14+.
What are the key properties of (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
(E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 423.94 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 15144944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).