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

C24H26N2O3 — CID 54313391

IUPAC2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(C=C(Cc2ccccc2)C(=O)O)n1Cc1ccccc1O
InChIInChI=1S/C24H26N2O3/c1-2-3-13-23-25-16-21(26(23)17-19-11-7-8-12-22(19)27)15-20(24(28)29)14-18-9-5-4-6-10-18/h4-12,15-16,27H,2-3,13-14,17H2,1H3,(H,28,29)
InChIKeySMLOXJQTQWQKSM-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.69
Rot. Bonds9

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

2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid (PubChem CID 54313391) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
PubChem CID54313391
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
SMILESCCCCc1ncc(C=C(Cc2ccccc2)C(=O)O)n1Cc1ccccc1O
InChIInChI=1S/C24H26N2O3/c1-2-3-13-23-25-16-21(26(23)17-19-11-7-8-12-22(19)27)15-20(24(28)29)14-18-9-5-4-6-10-18/h4-12,15-16,27H,2-3,13-14,17H2,1H3,(H,28,29)
InChIKeySMLOXJQTQWQKSM-UHFFFAOYSA-N
XLogP4.69
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940
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
(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849143
2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
CID 15144936
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
4-[[5-[(E)-3-amino-2-benzyl-3-oxoprop-1-enyl]-2-butylimidazol-1-yl]methyl]naphthalene-2-carboxylic acid
CID 67849408

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The IUPAC name of 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid (CID 54313391) is 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid is CCCCc1ncc(C=C(Cc2ccccc2)C(=O)O)n1Cc1ccccc1O.
What is the InChIKey of 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
The InChIKey is SMLOXJQTQWQKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-2-3-13-23-25-16-21(26(23)17-19-11-7-8-12-22(19)27)15-20(24(28)29)14-18-9-5-4-6-10-18/h4-12,15-16,27H,2-3,13-14,17H2,1H3,(H,28,29).
What are the key properties of 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid?
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid has a molecular weight of 390.48 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 54313391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).