4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid

C19H13ClFN3O4 — CID 157242278

IUPAC4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)O)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClFN3O4/c20-14-8-11(21)3-6-13(14)15(25)7-10-1-4-12(5-2-10)24-18(26)16-17(19(27)28)23-9-22-16/h1-6,8-9H,7H2,(H,22,23)(H,24,26)(H,27,28)
InChIKeyAVIRZDDAUHXXFX-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.58
Rot. Bonds6

About 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid

4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 157242278) has the molecular formula C19H13ClFN3O4 and a molecular weight of 401.78 g/mol. Its IUPAC name is 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID157242278
Molecular FormulaC19H13ClFN3O4
Molecular Weight401.78 g/mol
Exact Mass401.06
IUPAC Name4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)O)cc1)c1ccc(F)cc1Cl
InChIInChI=1S/C19H13ClFN3O4/c20-14-8-11(21)3-6-13(14)15(25)7-10-1-4-12(5-2-10)24-18(26)16-17(19(27)28)23-9-22-16/h1-6,8-9H,7H2,(H,22,23)(H,24,26)(H,27,28)
InChIKeyAVIRZDDAUHXXFX-UHFFFAOYSA-N
XLogP3.58
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid (CID 157242278) is 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid is O=C(Cc1ccc(NC(=O)c2nc[nH]c2C(=O)O)cc1)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is AVIRZDDAUHXXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O4/c20-14-8-11(21)3-6-13(14)15(25)7-10-1-4-12(5-2-10)24-18(26)16-17(19(27)28)23-9-22-16/h1-6,8-9H,7H2,(H,22,23)(H,24,26)(H,27,28).
What are the key properties of 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 401.78 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 157242278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).