[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C24H20ClN3O4 — CID 23860093

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H20ClN3O4/c1-14(23(29)28-20-13-15(25)11-12-21(20)31-2)32-24(30)17-8-4-3-7-16(17)22-26-18-9-5-6-10-19(18)27-22/h3-14H,1-2H3,(H,26,27)(H,28,29)
InChIKeyXENADVXBXLPOSD-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.08
Rot. Bonds6

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23860093) 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-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23860093
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C24H20ClN3O4/c1-14(23(29)28-20-13-15(25)11-12-21(20)31-2)32-24(30)17-8-4-3-7-16(17)22-26-18-9-5-6-10-19(18)27-22/h3-14H,1-2H3,(H,26,27)(H,28,29)
InChIKeyXENADVXBXLPOSD-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

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999646
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23802896
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2630739
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631331
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7492929
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468159
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23860093) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccccc1-c1nc2ccccc2[nH]1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is XENADVXBXLPOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-14(23(29)28-20-13-15(25)11-12-21(20)31-2)32-24(30)17-8-4-3-7-16(17)22-26-18-9-5-6-10-19(18)27-22/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-(1H-benzimidazol-2-yl)benzoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate 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-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23860093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).