4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid

C29H28N2O4S — CID 14952927

IUPAC4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C29H28N2O4S/c1-2-3-11-27-30-18-23(16-22(28(32)33)17-24-10-7-14-36-24)31(27)19-20-12-13-25(29(34)35)26(15-20)21-8-5-4-6-9-21/h4-10,12-16,18H,2-3,11,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+
InChIKeyMAPIDJXMOLIQSI-CJLVFECKSA-N
MW500.62 g/mol
LogP6.41
Rot. Bonds11

About 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid

4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid (PubChem CID 14952927) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
PubChem CID14952927
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(-c2ccccc2)c1
InChIInChI=1S/C29H28N2O4S/c1-2-3-11-27-30-18-23(16-22(28(32)33)17-24-10-7-14-36-24)31(27)19-20-12-13-25(29(34)35)26(15-20)21-8-5-4-6-9-21/h4-10,12-16,18H,2-3,11,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+
InChIKeyMAPIDJXMOLIQSI-CJLVFECKSA-N
XLogP6.41
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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SB-203220
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4-[[2-butyl-5-[(Z)-[1-butyl-2,5-dioxo-3-(thiophen-3-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
CID 9984181
4-[[2-butyl-5-[(E)-[1-butyl-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoic acid
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Z-4-[[2-butyl-5-[[1-butyl-3-[(5-methyl-2-thienyl)methyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoic acid
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4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-3-chloro-benzoic acid
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(E)-4-[[2-Butyl-5-[2-(1H-tetrazol-5-yl)-3-(2-thienyl)-1-propenyl]-1H-imidazol-1-yl]methyl]-Benzoic Acid
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4-[2-Butyl-5-(2-carboxy-3-thiophen-2-yl-propenyl)-imidazol-1-ylmethyl]-2-chloro-benzoic acid
CID 14952924
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CID 14952928
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-hydroxybenzoic acid
CID 14952929

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid (CID 14952927) is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(-c2ccccc2)c1.
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid?
The InChIKey is MAPIDJXMOLIQSI-CJLVFECKSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-2-3-11-27-30-18-23(16-22(28(32)33)17-24-10-7-14-36-24)31(27)19-20-12-13-25(29(34)35)26(15-20)21-8-5-4-6-9-21/h4-10,12-16,18H,2-3,11,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid?
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid has a molecular weight of 500.62 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid is sourced from PubChem (CID 14952927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).