[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate

C17H13Cl2N3O3 — CID 23943851

IUPAC[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O3/c1-9(16(23)22-11-3-4-12(18)13(19)7-11)25-17(24)10-2-5-14-15(6-10)21-8-20-14/h2-9H,1H3,(H,20,21)(H,22,23)
InChIKeyWVSFNOSZOIIERJ-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.05
Rot. Bonds4

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

[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (PubChem CID 23943851) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
PubChem CID23943851
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
SMILESCC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2N3O3/c1-9(16(23)22-11-3-4-12(18)13(19)7-11)25-17(24)10-2-5-14-15(6-10)21-8-20-14/h2-9H,1H3,(H,20,21)(H,22,23)
InChIKeyWVSFNOSZOIIERJ-UHFFFAOYSA-N
XLogP4.05
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943852
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23860103
[(2S)-1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 1342583
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23773848
[1-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 25038089
[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23802912
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
N-(3-chloro-4-hydroxyphenyl)-3H-benzimidazole-5-carboxamide
CID 64788874
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959139
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730251
[1-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943969

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate (CID 23943851) is [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is CC(OC(=O)c1ccc2nc[nH]c2c1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
The InChIKey is WVSFNOSZOIIERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c1-9(16(23)22-11-3-4-12(18)13(19)7-11)25-17(24)10-2-5-14-15(6-10)21-8-20-14/h2-9H,1H3,(H,20,21)(H,22,23).
What are the key properties of [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate?
[1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate has a molecular weight of 378.22 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichloroanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).