4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid

C21H18N2O4 — CID 19422018

IUPAC4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC/C=C(\c2ccc(C(=O)O)cc2)c2cnc[nH]2)cc1
InChIInChI=1S/C21H18N2O4/c24-20(25)16-6-4-14(5-7-16)2-1-3-18(19-12-22-13-23-19)15-8-10-17(11-9-15)21(26)27/h3-13H,1-2H2,(H,22,23)(H,24,25)(H,26,27)/b18-3+
InChIKeyUMLBUSXGDLPYJJ-JFQJCAQQSA-N
MW362.39 g/mol
LogP3.87
Rot. Bonds7

About 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid

4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid (PubChem CID 19422018) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid
PubChem CID19422018
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid
SMILESO=C(O)c1ccc(CC/C=C(\c2ccc(C(=O)O)cc2)c2cnc[nH]2)cc1
InChIInChI=1S/C21H18N2O4/c24-20(25)16-6-4-14(5-7-16)2-1-3-18(19-12-22-13-23-19)15-8-10-17(11-9-15)21(26)27/h3-13H,1-2H2,(H,22,23)(H,24,25)(H,26,27)/b18-3+
InChIKeyUMLBUSXGDLPYJJ-JFQJCAQQSA-N
XLogP3.87
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1H-imidazole-5-carboxylic acid;dihydrate
CID 140542846
bis(1H-imidazole-5-carboxylic acid);manganese
CID 134691385
4-(1H-imidazol-5-yl)benzoic acid
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4-[(E)-2-(1H-imidazol-5-yl)ethenyl]benzoic acid
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5-(1,2-diphenylethenyl)-1H-imidazole
CID 76703178
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
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4-(2-hydroxyethyl)benzoic acid
CID 506062
1-(1H-imidazol-5-yl)-3,5-diphenylpentan-1-one
CID 173345810
4-[2-[5-[2-(3,4,5-trihydroxyphenyl)ethyl]-3-pyridinyl]ethyl]benzoic acid
CID 175639823
4-(2-bromoacetyl)benzoic acid;formamide;4-(1H-imidazol-5-yl)benzoic acid
CID 159894675
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
N,N-dibenzyl-1H-imidazole-5-carboxamide
CID 141124431

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid?
The IUPAC name of 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid (CID 19422018) is 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid is O=C(O)c1ccc(CC/C=C(\c2ccc(C(=O)O)cc2)c2cnc[nH]2)cc1.
What is the InChIKey of 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid?
The InChIKey is UMLBUSXGDLPYJJ-JFQJCAQQSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-20(25)16-6-4-14(5-7-16)2-1-3-18(19-12-22-13-23-19)15-8-10-17(11-9-15)21(26)27/h3-13H,1-2H2,(H,22,23)(H,24,25)(H,26,27)/b18-3+.
What are the key properties of 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid?
4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-carboxyphenyl)-4-(1H-imidazol-5-yl)but-3-enyl]benzoic acid is sourced from PubChem (CID 19422018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).