4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one

C17H13BrCl2N2O — CID 147940187

IUPAC4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one
SMILESO=C(CCc1nc2ccc(Br)cc2[nH]1)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13BrCl2N2O/c18-11-1-3-15-16(8-11)22-17(21-15)4-2-14(23)7-10-5-12(19)9-13(20)6-10/h1,3,5-6,8-9H,2,4,7H2,(H,21,22)
InChIKeyILOZKRYXFWLZKL-UHFFFAOYSA-N
MW412.11 g/mol
LogP5.38
Rot. Bonds5

About 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one

4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one (PubChem CID 147940187) has the molecular formula C17H13BrCl2N2O and a molecular weight of 412.11 g/mol. Its IUPAC name is 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one.

Molecular Properties

Compound Name4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one
PubChem CID147940187
Molecular FormulaC17H13BrCl2N2O
Molecular Weight412.11 g/mol
Exact Mass409.96
IUPAC Name4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one
SMILESO=C(CCc1nc2ccc(Br)cc2[nH]1)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H13BrCl2N2O/c18-11-1-3-15-16(8-11)22-17(21-15)4-2-14(23)7-10-5-12(19)9-13(20)6-10/h1,3,5-6,8-9H,2,4,7H2,(H,21,22)
InChIKeyILOZKRYXFWLZKL-UHFFFAOYSA-N
XLogP5.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.11
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(6-bromo-1H-benzimidazol-2-yl)pentanoic acid
CID 54920063
3-(6-bromo-1H-benzimidazol-2-yl)propan-1-ol
CID 4162826
4-(6-chloro-1H-benzimidazol-2-yl)-N-[(3,5-dichlorophenyl)methyl]butanamide
CID 130474693
6-bromo-2-(chloromethyl)-1H-benzimidazole;dihydrochloride
CID 154729465
6-bromo-2-[2-(4-methylphenyl)ethyl]-1H-benzimidazole
CID 64723336
1-(2,4-dichlorophenoxy)-5-(6-fluoro-1H-benzimidazol-2-yl)pentan-3-one
CID 159577842
6-bromo-2-(2-cyclopentylethyl)-1H-benzimidazole
CID 64723733
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
6-bromo-2-(2-propoxyethyl)-1H-benzimidazole
CID 64723125
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
benzyl N-[3-(6-bromo-1H-benzimidazol-2-yl)propyl]carbamate
CID 142734525
1-[(6-bromo-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 54920062

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one?
The IUPAC name of 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one (CID 147940187) is 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one.
What is the SMILES notation for 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one?
The canonical SMILES for 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one is O=C(CCc1nc2ccc(Br)cc2[nH]1)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one?
The InChIKey is ILOZKRYXFWLZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2N2O/c18-11-1-3-15-16(8-11)22-17(21-15)4-2-14(23)7-10-5-12(19)9-13(20)6-10/h1,3,5-6,8-9H,2,4,7H2,(H,21,22).
What are the key properties of 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one?
4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one has a molecular weight of 412.11 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)butan-2-one is sourced from PubChem (CID 147940187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).