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

C23H23N3O6S — CID 14952928

IUPAC4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O6S/c1-2-3-6-21-24-13-18(10-17(23(29)30)11-19-5-4-9-33-19)25(21)14-16-8-7-15(22(27)28)12-20(16)26(31)32/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
InChIKeyIXMJCBAYROCMQD-LICLKQGHSA-N
MW469.52 g/mol
LogP4.65
Rot. Bonds11

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

4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid (PubChem CID 14952928) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid
PubChem CID14952928
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N3O6S/c1-2-3-6-21-24-13-18(10-17(23(29)30)11-19-5-4-9-33-19)25(21)14-16-8-7-15(22(27)28)12-20(16)26(31)32/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+
InChIKeyIXMJCBAYROCMQD-LICLKQGHSA-N
XLogP4.65
TPSA135.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-3-nitrobenzoic acid?
The IUPAC name of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid (CID 14952928) is 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid is CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid?
The InChIKey is IXMJCBAYROCMQD-LICLKQGHSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-2-3-6-21-24-13-18(10-17(23(29)30)11-19-5-4-9-33-19)25(21)14-16-8-7-15(22(27)28)12-20(16)26(31)32/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3,(H,27,28)(H,29,30)/b17-10+.
What are the key properties of 4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid?
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-3-nitrobenzoic acid has a molecular weight of 469.52 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-nitrobenzoic acid is sourced from PubChem (CID 14952928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).