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

C24H19Cl2N3O3 — CID 23972188

IUPAC[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O3/c1-2-21(23(30)27-16-9-10-17(25)18(26)13-16)32-24(31)15-8-11-19-20(12-15)29-22(28-19)14-6-4-3-5-7-14/h3-13,21H,2H2,1H3,(H,27,30)(H,28,29)
InChIKeyWHFHXZBKYYPOBV-UHFFFAOYSA-N
MW468.34 g/mol
LogP6.11
Rot. Bonds6

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

[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23972188) has the molecular formula C24H19Cl2N3O3 and a molecular weight of 468.34 g/mol. Its IUPAC name is [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
PubChem CID23972188
Molecular FormulaC24H19Cl2N3O3
Molecular Weight468.34 g/mol
Exact Mass467.08
IUPAC Name[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H19Cl2N3O3/c1-2-21(23(30)27-16-9-10-17(25)18(26)13-16)32-24(31)15-8-11-19-20(12-15)29-22(28-19)14-6-4-3-5-7-14/h3-13,21H,2H2,1H3,(H,27,30)(H,28,29)
InChIKeyWHFHXZBKYYPOBV-UHFFFAOYSA-N
XLogP6.11
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972297
[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23774111
[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23774229
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23831990
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23999958
[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832000
[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23972299
[2-(4-acetamidoanilino)-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23802651
[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
CID 23944281
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
(1-oxo-1-phenothiazin-10-ylbutan-2-yl) 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23744910

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23972188) is [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The InChIKey is WHFHXZBKYYPOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3/c1-2-21(23(30)27-16-9-10-17(25)18(26)13-16)32-24(31)15-8-11-19-20(12-15)29-22(28-19)14-6-4-3-5-7-14/h3-13,21H,2H2,1H3,(H,27,30)(H,28,29).
What are the key properties of [1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate has a molecular weight of 468.34 g/mol, XLogP of 6.11, 6 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-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23972188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).