2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

C29H32N2O4 — CID 54075528

IUPAC2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC=CCc1cn(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H32N2O4/c1-2-3-11-24-20-31(27(32)18-21-9-5-4-6-10-21)29(35)30(24)19-22-14-16-23(17-15-22)25-12-7-8-13-26(25)28(33)34/h2-3,7-8,12-17,20-21H,4-6,9-11,18-19H2,1H3,(H,33,34)
InChIKeyMJKDJYISBGQEJQ-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.79
Rot. Bonds8

About 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54075528) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54075528
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC=CCc1cn(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H32N2O4/c1-2-3-11-24-20-31(27(32)18-21-9-5-4-6-10-21)29(35)30(24)19-22-14-16-23(17-15-22)25-12-7-8-13-26(25)28(33)34/h2-3,7-8,12-17,20-21H,4-6,9-11,18-19H2,1H3,(H,33,34)
InChIKeyMJKDJYISBGQEJQ-UHFFFAOYSA-N
XLogP5.79
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[5-[(E)-but-2-enyl]-2-oxo-3-propanoylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910605
5-[(E)-but-2-enyl]-2-(2-cyclohexylacetyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70202034
2-[4-[[1-(2-cyclohexylacetyl)-3-octyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 91602828
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-formyl-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740536
2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740683
2-[4-[[5-but-2-ynyl-3-(cyclohexylmethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910658
2-[4-[[5-butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739991
2-[4-[[5-ethyl-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910653
2-[4-[[3-cyclohexyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741575
1-(2-cyclohexylacetyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741346
2-[4-[[3-butanoyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741404
2-[4-[[5-but-3-ynyl-3-(2-cyclohexylethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54075528) is 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is CC=CCc1cn(C(=O)CC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MJKDJYISBGQEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-2-3-11-24-20-31(27(32)18-21-9-5-4-6-10-21)29(35)30(24)19-22-14-16-23(17-15-22)25-12-7-8-13-26(25)28(33)34/h2-3,7-8,12-17,20-21H,4-6,9-11,18-19H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 472.59 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-but-2-enyl-3-(2-cyclohexylacetyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54075528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).