(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid

C20H25ClN2O2 — CID 67736161

IUPAC(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid
SMILESCCCCc1ncc(C/C=C/CCC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C20H25ClN2O2/c1-2-3-12-19-22-14-17(10-5-4-6-13-20(24)25)23(19)15-16-9-7-8-11-18(16)21/h4-5,7-9,11,14H,2-3,6,10,12-13,15H2,1H3,(H,24,25)/b5-4+
InChIKeyLCPDNEVHIIZVPC-SNAWJCMRSA-N
MW360.89 g/mol
LogP4.89
Rot. Bonds10

About (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid

(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid (PubChem CID 67736161) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid
PubChem CID67736161
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid
SMILESCCCCc1ncc(C/C=C/CCC(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C20H25ClN2O2/c1-2-3-12-19-22-14-17(10-5-4-6-13-20(24)25)23(19)15-16-9-7-8-11-18(16)21/h4-5,7-9,11,14H,2-3,6,10,12-13,15H2,1H3,(H,24,25)/b5-4+
InChIKeyLCPDNEVHIIZVPC-SNAWJCMRSA-N
XLogP4.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714
(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
CID 10002389
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid
CID 86746549
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)but-2-enoic acid
CID 142629939

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid?
The IUPAC name of (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid (CID 67736161) is (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid.
What is the SMILES notation for (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid?
The canonical SMILES for (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid is CCCCc1ncc(C/C=C/CCC(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid?
The InChIKey is LCPDNEVHIIZVPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-2-3-12-19-22-14-17(10-5-4-6-13-20(24)25)23(19)15-16-9-7-8-11-18(16)21/h4-5,7-9,11,14H,2-3,6,10,12-13,15H2,1H3,(H,24,25)/b5-4+.
What are the key properties of (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid?
(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid has a molecular weight of 360.89 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid is sourced from PubChem (CID 67736161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).