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

C24H19Cl2N3O3 — CID 23860117

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H19Cl2N3O3/c1-13-3-5-15(6-4-13)22-27-19-10-7-16(11-21(19)28-22)24(31)32-14(2)23(30)29-20-12-17(25)8-9-18(20)26/h3-12,14H,1-2H3,(H,27,28)(H,29,30)
InChIKeyFUWFXELFFVMKHY-UHFFFAOYSA-N
MW468.34 g/mol
LogP6.03
Rot. Bonds5

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

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23860117) has the molecular formula C24H19Cl2N3O3 and a molecular weight of 468.34 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23860117
Molecular FormulaC24H19Cl2N3O3
Molecular Weight468.34 g/mol
Exact Mass467.08
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
SMILESCc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4Cl)cc3[nH]2)cc1
InChIInChI=1S/C24H19Cl2N3O3/c1-13-3-5-15(6-4-13)22-27-19-10-7-16(11-21(19)28-22)24(31)32-14(2)23(30)29-20-12-17(25)8-9-18(20)26/h3-12,14H,1-2H3,(H,27,28)(H,29,30)
InChIKeyFUWFXELFFVMKHY-UHFFFAOYSA-N
XLogP6.03
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802923
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23943861
[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23802927
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23943862
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23773806
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23802999
[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
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744687
[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23774229

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate (CID 23860117) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is Cc1ccc(-c2nc3ccc(C(=O)OC(C)C(=O)Nc4cc(Cl)ccc4Cl)cc3[nH]2)cc1.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is FUWFXELFFVMKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3/c1-13-3-5-15(6-4-13)22-27-19-10-7-16(11-21(19)28-22)24(31)32-14(2)23(30)29-20-12-17(25)8-9-18(20)26/h3-12,14H,1-2H3,(H,27,28)(H,29,30).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 468.34 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23860117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).