(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid

C25H27ClN2O2 — CID 10070920

IUPAC(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid
SMILESCCCCc1ncc(/C=C(/C(=O)O)C(C)c2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-3-4-14-24-27-16-21(28(24)17-20-12-8-9-13-23(20)26)15-22(25(29)30)18(2)19-10-6-5-7-11-19/h5-13,15-16,18H,3-4,14,17H2,1-2H3,(H,29,30)/b22-15+
InChIKeyFCHNDAICEDXWQQ-PXLXIMEGSA-N
MW422.96 g/mol
LogP6.20
Rot. Bonds9

About (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid

(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid (PubChem CID 10070920) has the molecular formula C25H27ClN2O2 and a molecular weight of 422.96 g/mol. Its IUPAC name is (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid.

Molecular Properties

Compound Name(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid
PubChem CID10070920
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid
SMILESCCCCc1ncc(/C=C(/C(=O)O)C(C)c2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-3-4-14-24-27-16-21(28(24)17-20-12-8-9-13-23(20)26)15-22(25(29)30)18(2)19-10-6-5-7-11-19/h5-13,15-16,18H,3-4,14,17H2,1-2H3,(H,29,30)/b22-15+
InChIKeyFCHNDAICEDXWQQ-PXLXIMEGSA-N
XLogP6.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid?
The IUPAC name of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid (CID 10070920) is (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid.
What is the SMILES notation for (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid?
The canonical SMILES for (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid is CCCCc1ncc(/C=C(/C(=O)O)C(C)c2ccccc2)n1Cc1ccccc1Cl.
What is the InChIKey of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid?
The InChIKey is FCHNDAICEDXWQQ-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-3-4-14-24-27-16-21(28(24)17-20-12-8-9-13-23(20)26)15-22(25(29)30)18(2)19-10-6-5-7-11-19/h5-13,15-16,18H,3-4,14,17H2,1-2H3,(H,29,30)/b22-15+.
What are the key properties of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid?
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid has a molecular weight of 422.96 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-3-phenylbutanoic acid is sourced from PubChem (CID 10070920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).