[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

C24H20ClN3O4 — CID 23943861

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H20ClN3O4/c1-14(23(29)28-20-13-17(25)9-11-21(20)31-2)32-24(30)16-8-10-18-19(12-16)27-22(26-18)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,26,27)(H,28,29)
InChIKeyNATMZZDSUKCHFR-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.08
Rot. Bonds6

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (PubChem CID 23943861) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
PubChem CID23943861
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C24H20ClN3O4/c1-14(23(29)28-20-13-17(25)9-11-21(20)31-2)32-24(30)16-8-10-18-19(12-16)27-22(26-18)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,26,27)(H,28,29)
InChIKeyNATMZZDSUKCHFR-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-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23860117
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860093
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate (CID 23943861) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
The InChIKey is NATMZZDSUKCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-14(23(29)28-20-13-17(25)9-11-21(20)31-2)32-24(30)16-8-10-18-19(12-16)27-22(26-18)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-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-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23943861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).