3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

C21H14N2O5 — CID 154221803

IUPAC3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1Cc1ccc(-c2ccccc2-c2c(O)c(=O)c2=O)cc1
InChIInChI=1S/C21H14N2O5/c24-18-17(19(25)20(18)26)15-4-2-1-3-14(15)13-7-5-12(6-8-13)10-23-11-22-9-16(23)21(27)28/h1-9,11,24H,10H2,(H,27,28)
InChIKeyJYNPTUIZNJGEOS-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.27
Rot. Bonds5

About 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid

3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (PubChem CID 154221803) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
PubChem CID154221803
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1Cc1ccc(-c2ccccc2-c2c(O)c(=O)c2=O)cc1
InChIInChI=1S/C21H14N2O5/c24-18-17(19(25)20(18)26)15-4-2-1-3-14(15)13-7-5-12(6-8-13)10-23-11-22-9-16(23)21(27)28/h1-9,11,24H,10H2,(H,27,28)
InChIKeyJYNPTUIZNJGEOS-UHFFFAOYSA-N
XLogP2.27
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
3-[[4-[2-(5-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 91520765
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19955588
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid
CID 68752160
(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one
CID 68845555
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
1-benzyl-5-[3,3-bis(4-methylphenyl)prop-1-en-2-yl]imidazole
CID 19904251
tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
CID 10023303
3-propylimidazole-4-carboxylic acid
CID 45082087
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
CID 154695147
3-benzyl-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-one
CID 68837803

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid (CID 154221803) is 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is O=C(O)c1cncn1Cc1ccc(-c2ccccc2-c2c(O)c(=O)c2=O)cc1.
What is the InChIKey of 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is JYNPTUIZNJGEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c24-18-17(19(25)20(18)26)15-4-2-1-3-14(15)13-7-5-12(6-8-13)10-23-11-22-9-16(23)21(27)28/h1-9,11,24H,10H2,(H,27,28).
What are the key properties of 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid?
3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 154221803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).