3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid

C16H11IN2O4 — CID 91104018

IUPAC3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(O)cn(-c3ccc(I)cc3)c2=O)c1
InChIInChI=1S/C16H11IN2O4/c17-11-4-6-12(7-5-11)18-9-14(20)19(16(18)23)13-3-1-2-10(8-13)15(21)22/h1-9,20H,(H,21,22)
InChIKeyRKBIUUNWGZNBJO-UHFFFAOYSA-N
MW422.18 g/mol
LogP2.64
Rot. Bonds3

About 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid

3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid (PubChem CID 91104018) has the molecular formula C16H11IN2O4 and a molecular weight of 422.18 g/mol. Its IUPAC name is 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid
PubChem CID91104018
Molecular FormulaC16H11IN2O4
Molecular Weight422.18 g/mol
Exact Mass421.98
IUPAC Name3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(O)cn(-c3ccc(I)cc3)c2=O)c1
InChIInChI=1S/C16H11IN2O4/c17-11-4-6-12(7-5-11)18-9-14(20)19(16(18)23)13-3-1-2-10(8-13)15(21)22/h1-9,20H,(H,21,22)
InChIKeyRKBIUUNWGZNBJO-UHFFFAOYSA-N
XLogP2.64
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.18
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-hydroxy-3-(4-methylphenyl)-2-oxoimidazol-1-yl]benzoic acid
CID 90848150
3-[3-(2,3-dichlorophenyl)-4-hydroxy-2-oxoimidazol-1-yl]benzoic acid
CID 90873087
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
CID 91932579
3-(4-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790830
3-(4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl)benzoic acid
CID 57264705
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;4-iodobenzamide
CID 175089771
3-(2-oxo-3H-benzimidazol-1-yl)benzoic acid
CID 82513951
3-(2,4-dioxopyrimidin-1-yl)benzoic acid
CID 83487310
3-(5-iodoindazol-1-yl)benzoic acid
CID 57432097
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
3-(3-carboxybenzoyl)benzoic acid
CID 754396

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid (CID 91104018) is 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2c(O)cn(-c3ccc(I)cc3)c2=O)c1.
What is the InChIKey of 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid?
The InChIKey is RKBIUUNWGZNBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O4/c17-11-4-6-12(7-5-11)18-9-14(20)19(16(18)23)13-3-1-2-10(8-13)15(21)22/h1-9,20H,(H,21,22).
What are the key properties of 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid?
3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid has a molecular weight of 422.18 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-hydroxy-3-(4-iodophenyl)-2-oxoimidazol-1-yl]benzoic acid is sourced from PubChem (CID 91104018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).