5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole

C16H14Cl2N2O — CID 43666701

IUPAC5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(C(C)Cl)nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-10(17)16-19-14-9-11(18)3-8-15(14)20(16)12-4-6-13(21-2)7-5-12/h3-10H,1-2H3
InChIKeyNNFURVCSBJCLFX-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.99
Rot. Bonds3

About 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole

5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole (PubChem CID 43666701) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole
PubChem CID43666701
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole
SMILESCOc1ccc(-n2c(C(C)Cl)nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C16H14Cl2N2O/c1-10(17)16-19-14-9-11(18)3-8-15(14)20(16)12-4-6-13(21-2)7-5-12/h3-10H,1-2H3
InChIKeyNNFURVCSBJCLFX-UHFFFAOYSA-N
XLogP4.99
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43666710
2-(1-chloroethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43666703
5-chloro-2-(1-chloroethyl)-1-phenylbenzimidazole
CID 43667015
5-chloro-2-(1-chloroethyl)-1-(2,6-dibromophenyl)benzimidazole
CID 107601498
5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93258606
1-(2-bromophenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 43667170
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-methylbenzimidazole
CID 43666722
2-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)-5-fluorobenzimidazole
CID 43667555
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
1-(2-bromo-5-methylphenyl)-5-chloro-2-(1-chloroethyl)benzimidazole
CID 82747136
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
2-(1-chloroethyl)-1-(3-chlorophenyl)benzimidazole
CID 43666718

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole (CID 43666701) is 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole is COc1ccc(-n2c(C(C)Cl)nc3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole?
The InChIKey is NNFURVCSBJCLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-10(17)16-19-14-9-11(18)3-8-15(14)20(16)12-4-6-13(21-2)7-5-12/h3-10H,1-2H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole?
5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole has a molecular weight of 321.21 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole is sourced from PubChem (CID 43666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).