4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid

C18H12BrN3O4 — CID 3577238

IUPAC4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C18H12BrN3O4/c19-11-6-7-13(12(8-11)16(23)10-4-2-1-3-5-10)22-17(24)14-15(18(25)26)21-9-20-14/h1-9H,(H,20,21)(H,22,24)(H,25,26)
InChIKeyZXRRAYIICGSFOX-UHFFFAOYSA-N
MW414.22 g/mol
LogP3.35
Rot. Bonds5

About 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid

4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 3577238) has the molecular formula C18H12BrN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID3577238
Molecular FormulaC18H12BrN3O4
Molecular Weight414.22 g/mol
Exact Mass413.00
IUPAC Name4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1nc[nH]c1C(=O)O
InChIInChI=1S/C18H12BrN3O4/c19-11-6-7-13(12(8-11)16(23)10-4-2-1-3-5-10)22-17(24)14-15(18(25)26)21-9-20-14/h1-9H,(H,20,21)(H,22,24)(H,25,26)
InChIKeyZXRRAYIICGSFOX-UHFFFAOYSA-N
XLogP3.35
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 598834
4-[[4-[(4-fluoro-2-methylbenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
CID 123290432
4-[[3-fluoro-4-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
CID 144936533
4-[[4-[(4-fluorobenzoyl)amino]-3-methylphenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
CID 144936565
4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
CID 157242278
5-(2-Benzoyl-4-bromo-phenylcarbamoyl)-3H-imidazole-4-carboxylic acid methyl ester
CID 623829
4-[(4-bromo-3-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65635949
4-[(4-bromo-2-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65636069
4-[(5-fluoro-2-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65636071
4-[(5-carbamoyl-2-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65636094
4-[(3-carbamoyl-4-fluorophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65636286
4-[(4-fluoro-2-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylic acid
CID 65636650

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid (CID 3577238) is 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid is O=C(c1ccccc1)c1cc(Br)ccc1NC(=O)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is ZXRRAYIICGSFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O4/c19-11-6-7-13(12(8-11)16(23)10-4-2-1-3-5-10)22-17(24)14-15(18(25)26)21-9-20-14/h1-9H,(H,20,21)(H,22,24)(H,25,26).
What are the key properties of 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 414.22 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 3577238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).