4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid

C24H26N2O5S — CID 76688383

IUPAC4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C=C(Cc2ccc(OC)s2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O5S/c1-3-4-5-21-25-14-19(26(21)15-16-6-8-17(9-7-16)23(27)28)12-18(24(29)30)13-20-10-11-22(31-2)32-20/h6-12,14H,3-5,13,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyOWLPSQKIOXRMLQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.75
Rot. Bonds11

About 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 76688383) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID76688383
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(C=C(Cc2ccc(OC)s2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H26N2O5S/c1-3-4-5-21-25-14-19(26(21)15-16-6-8-17(9-7-16)23(27)28)12-18(24(29)30)13-20-10-11-22(31-2)32-20/h6-12,14H,3-5,13,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyOWLPSQKIOXRMLQ-UHFFFAOYSA-N
XLogP4.75
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-carboxy-3-phenylprop-1-enyl)-2-propylimidazol-1-yl]methyl]benzoic acid
CID 54018913
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
(E)-3-[2-butyl-3-[(4-phenylphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849210
(E)-3-[2-butyl-3-[(3-methoxyphenyl)methyl]imidazol-4-yl]-2-[(4-methoxyphenyl)methyl]prop-2-enoic acid
CID 67849143
4-[[5-[(E)-2-carboxy-4-thiophen-2-ylbut-1-enyl]-2-propylimidazol-1-yl]methyl]benzoic acid;ethane
CID 143021647
3-[2-butyl-3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 54150493
(E)-3-[2-butyl-3-[(5-methoxycarbonylthiophen-2-yl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780324
(E)-3-[2-butyl-3-[(5-methoxycarbonyl-2-pyridinyl)methyl]imidazol-4-yl]-2-(thiophen-2-ylmethyl)prop-2-enoic acid
CID 67780339
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
4-[[2-butyl-5-[(Z)-(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoic acid
CID 10342301
2-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]methyl]-6-hydroxybenzoic acid
CID 67887555
4-[[2-butyl-5-[(E)-2-carboxy-3-thiophen-2-ylprop-1-enyl]imidazol-1-yl]-dideuteriomethyl]-2,3,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 119090982

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid (CID 76688383) is 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(C=C(Cc2ccc(OC)s2)C(=O)O)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is OWLPSQKIOXRMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-3-4-5-21-25-14-19(26(21)15-16-6-8-17(9-7-16)23(27)28)12-18(24(29)30)13-20-10-11-22(31-2)32-20/h6-12,14H,3-5,13,15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 454.55 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[2-carboxy-3-(5-methoxythiophen-2-yl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 76688383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).