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

C26H28N2O4 — CID 67849095

IUPAC(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H28N2O4/c1-3-4-10-24-27-17-23(16-22(25(29)30)15-19-8-6-5-7-9-19)28(24)18-20-11-13-21(14-12-20)26(31)32-2/h5-9,11-14,16-17H,3-4,10,15,18H2,1-2H3,(H,29,30)/b22-16+
InChIKeyBDIMQYNCKKAHJL-CJLVFECKSA-N
MW432.52 g/mol
LogP4.77
Rot. Bonds10

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

(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 67849095) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID67849095
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H28N2O4/c1-3-4-10-24-27-17-23(16-22(25(29)30)15-19-8-6-5-7-9-19)28(24)18-20-11-13-21(14-12-20)26(31)32-2/h5-9,11-14,16-17H,3-4,10,15,18H2,1-2H3,(H,29,30)/b22-16+
InChIKeyBDIMQYNCKKAHJL-CJLVFECKSA-N
XLogP4.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
CID 54018913
(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849210
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849143
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
CID 76688383
(Z)-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]-2-[butyl(methoxymethylcarbamoyl)amino]prop-2-enoic acid
CID 86747819
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-2,5-dioxo-3-pentylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
CID 10413944
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
CID 15144936
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 67849095) is (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is BDIMQYNCKKAHJL-CJLVFECKSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-4-10-24-27-17-23(16-22(25(29)30)15-19-8-6-5-7-9-19)28(24)18-20-11-13-21(14-12-20)26(31)32-2/h5-9,11-14,16-17H,3-4,10,15,18H2,1-2H3,(H,29,30)/b22-16+.
What are the key properties of (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 67849095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).