4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid

C16H12N2O4 — CID 57397337

IUPAC4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid
SMILESO=C1NC(=O)C(c2ccc(-c3ccc(C(=O)O)cc3)cc2)N1
InChIInChI=1S/C16H12N2O4/c19-14-13(17-16(22)18-14)11-5-1-9(2-6-11)10-3-7-12(8-4-10)15(20)21/h1-8,13H,(H,20,21)(H2,17,18,19,22)
InChIKeyTWZQIILSMYKUQC-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.93
Rot. Bonds3

About 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid

4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid (PubChem CID 57397337) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid
PubChem CID57397337
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid
SMILESO=C1NC(=O)C(c2ccc(-c3ccc(C(=O)O)cc3)cc2)N1
InChIInChI=1S/C16H12N2O4/c19-14-13(17-16(22)18-14)11-5-1-9(2-6-11)10-3-7-12(8-4-10)15(20)21/h1-8,13H,(H,20,21)(H2,17,18,19,22)
InChIKeyTWZQIILSMYKUQC-UHFFFAOYSA-N
XLogP1.93
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-4-((3-(2-amino-2-carboxyethyl)-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)methyl)benzoic acid
CID 6604912
(2S,3S)-3-[4-(4-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895834
4-({[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]amino}methyl)benzoic acid
CID 698975
Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
CID 6604913
4-[(1S)-1-amino-1-carboxyethyl]benzoic acid;(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid
CID 44275522
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]phenyl]benzoic acid
CID 44341651
4-[[[(2S)-1-(3-amino-4-phenylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796932
4-[[[(2S)-1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796937
4-[[[(2S)-1-[3-amino-4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796939
4-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49797082

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid?
The IUPAC name of 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid (CID 57397337) is 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid?
The canonical SMILES for 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid is O=C1NC(=O)C(c2ccc(-c3ccc(C(=O)O)cc3)cc2)N1.
What is the InChIKey of 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid?
The InChIKey is TWZQIILSMYKUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-14-13(17-16(22)18-14)11-5-1-9(2-6-11)10-3-7-12(8-4-10)15(20)21/h1-8,13H,(H,20,21)(H2,17,18,19,22).
What are the key properties of 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid?
4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]benzoic acid is sourced from PubChem (CID 57397337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).