[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

C24H20ClN3O4 — CID 23943862

IUPAC[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1
InChIInChI=1S/C24H20ClN3O4/c1-14(23(29)26-18-8-6-17(25)7-9-18)32-24(30)16-5-12-20-21(13-16)28-22(27-20)15-3-10-19(31-2)11-4-15/h3-14H,1-2H3,(H,26,29)(H,27,28)
InChIKeyFPWUMVRIVYXQLW-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.08
Rot. Bonds6

About [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23943862) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23943862
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1
InChIInChI=1S/C24H20ClN3O4/c1-14(23(29)26-18-8-6-17(25)7-9-18)32-24(30)16-5-12-20-21(13-16)28-22(27-20)15-3-10-19(31-2)11-4-15/h3-14H,1-2H3,(H,26,29)(H,27,28)
InChIKeyFPWUMVRIVYXQLW-UHFFFAOYSA-N
XLogP5.08
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 25045439
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860117
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 25045436
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802927
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23887917
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 23773819

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 23943862) is [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is COc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1.
What is the InChIKey of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is FPWUMVRIVYXQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-14(23(29)26-18-8-6-17(25)7-9-18)32-24(30)16-5-12-20-21(13-16)28-22(27-20)15-3-10-19(31-2)11-4-15/h3-14H,1-2H3,(H,26,29)(H,27,28).
What are the key properties of [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 449.89 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).