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

C27H24N2O4S — CID 14952954

IUPAC4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)/C(=C/c1cnc(CCc2ccccc2)n1Cc1ccc(C(=O)O)cc1)Cc1cccs1
InChIInChI=1S/C27H24N2O4S/c30-26(31)21-11-8-20(9-12-21)18-29-23(15-22(27(32)33)16-24-7-4-14-34-24)17-28-25(29)13-10-19-5-2-1-3-6-19/h1-9,11-12,14-15,17H,10,13,16,18H2,(H,30,31)(H,32,33)/b22-15+
InChIKeyXPPNLHXEQPVLGN-PXLXIMEGSA-N
MW472.57 g/mol
LogP5.19
Rot. Bonds10

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

4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid (PubChem CID 14952954) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid
PubChem CID14952954
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid
SMILESO=C(O)/C(=C/c1cnc(CCc2ccccc2)n1Cc1ccc(C(=O)O)cc1)Cc1cccs1
InChIInChI=1S/C27H24N2O4S/c30-26(31)21-11-8-20(9-12-21)18-29-23(15-22(27(32)33)16-24-7-4-14-34-24)17-28-25(29)13-10-19-5-2-1-3-6-19/h1-9,11-12,14-15,17H,10,13,16,18H2,(H,30,31)(H,32,33)/b22-15+
InChIKeyXPPNLHXEQPVLGN-PXLXIMEGSA-N
XLogP5.19
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.19
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 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid (CID 14952954) is 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid is O=C(O)/C(=C/c1cnc(CCc2ccccc2)n1Cc1ccc(C(=O)O)cc1)Cc1cccs1.
What is the InChIKey of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid?
The InChIKey is XPPNLHXEQPVLGN-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H24N2O4S/c30-26(31)21-11-8-20(9-12-21)18-29-23(15-22(27(32)33)16-24-7-4-14-34-24)17-28-25(29)13-10-19-5-2-1-3-6-19/h1-9,11-12,14-15,17H,10,13,16,18H2,(H,30,31)(H,32,33)/b22-15+.
What are the key properties of 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid?
4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid has a molecular weight of 472.57 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]-2-(2-phenylethyl)imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 14952954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).