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

C25H27ClN2O2 — CID 10410027

IUPAC(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
SMILESCCCCc1ncc(/C=C(\CCc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-2-3-13-24-27-17-22(28(24)18-21-11-7-8-12-23(21)26)16-20(25(29)30)15-14-19-9-5-4-6-10-19/h4-12,16-17H,2-3,13-15,18H2,1H3,(H,29,30)/b20-16+
InChIKeySXZMGFRTEQNQIN-CAPFRKAQSA-N
MW422.96 g/mol
LogP6.03
Rot. Bonds10

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

(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid (PubChem CID 10410027) 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]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
PubChem CID10410027
Molecular FormulaC25H27ClN2O2
Molecular Weight422.96 g/mol
Exact Mass422.18
IUPAC Name(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
SMILESCCCCc1ncc(/C=C(\CCc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27ClN2O2/c1-2-3-13-24-27-17-22(28(24)18-21-11-7-8-12-23(21)26)16-20(25(29)30)15-14-19-9-5-4-6-10-19/h4-12,16-17H,2-3,13-15,18H2,1H3,(H,29,30)/b20-16+
InChIKeySXZMGFRTEQNQIN-CAPFRKAQSA-N
XLogP6.03
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.03
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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Related Compounds

2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
CID 15144936
(E)-2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-(thiophen-2-ylmethyl)but-3-enoic acid
CID 67780821
methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 10254698
methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
CID 10341627
(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
CID 10002389
methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid
CID 174332254

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid?
The IUPAC name of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid (CID 10410027) is (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid.
What is the SMILES notation for (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid?
The canonical SMILES for (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid is CCCCc1ncc(/C=C(\CCc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid?
The InChIKey is SXZMGFRTEQNQIN-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H27ClN2O2/c1-2-3-13-24-27-17-22(28(24)18-21-11-7-8-12-23(21)26)16-20(25(29)30)15-14-19-9-5-4-6-10-19/h4-12,16-17H,2-3,13-15,18H2,1H3,(H,29,30)/b20-16+.
What are the key properties of (2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid?
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid has a molecular weight of 422.96 g/mol, XLogP of 6.03, 10 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]-4-phenylbutanoic acid is sourced from PubChem (CID 10410027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).