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

C29H28N2O4S — CID 14952922

IUPAC2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O4S/c1-2-3-10-27-30-18-23(16-22(28(32)33)17-24-7-6-15-36-24)31(27)19-20-11-13-21(14-12-20)25-8-4-5-9-26(25)29(34)35/h4-9,11-16,18H,2-3,10,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+
InChIKeyNROVEQOGWBOADS-CJLVFECKSA-N
MW500.62 g/mol
LogP6.41
Rot. Bonds11

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

2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 14952922) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID14952922
Molecular FormulaC29H28N2O4S
Molecular Weight500.62 g/mol
Exact Mass500.18
IUPAC Name2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O4S/c1-2-3-10-27-30-18-23(16-22(28(32)33)17-24-7-6-15-36-24)31(27)19-20-11-13-21(14-12-20)25-8-4-5-9-26(25)29(34)35/h4-9,11-16,18H,2-3,10,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+
InChIKeyNROVEQOGWBOADS-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 14952922) is 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is NROVEQOGWBOADS-CJLVFECKSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-2-3-10-27-30-18-23(16-22(28(32)33)17-24-7-6-15-36-24)31(27)19-20-11-13-21(14-12-20)25-8-4-5-9-26(25)29(34)35/h4-9,11-16,18H,2-3,10,17,19H2,1H3,(H,32,33)(H,34,35)/b22-16+.
What are the key properties of 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic 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 2-[4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 14952922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).