ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate

C16H13ClN2O2 — CID 91673681

IUPACethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C16H13ClN2O2/c1-2-21-16(20)11-5-8-13-14(9-11)19-15(18-13)10-3-6-12(17)7-4-10/h3-9H,2H2,1H3,(H,18,19)
InChIKeyRANXKVQMYZVPHC-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.06
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate

ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91673681) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91673681
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Nameethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C16H13ClN2O2/c1-2-21-16(20)11-5-8-13-14(9-11)19-15(18-13)10-3-6-12(17)7-4-10/h3-9H,2H2,1H3,(H,18,19)
InChIKeyRANXKVQMYZVPHC-UHFFFAOYSA-N
XLogP4.06
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
ethyl 2-chloro-3H-benzimidazole-5-carboxylate
CID 24799637
prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673725
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
ethyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
CID 166000746
4-(6-chloro-1H-benzimidazol-2-yl)-N-ethylbenzamide
CID 100579654
2-[4-[(4-chlorophenyl)-hydroxymethyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11394800
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[(Z)-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]ethylideneamino]urea
CID 71594369
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate (CID 91673681) is ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is RANXKVQMYZVPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-2-21-16(20)11-5-8-13-14(9-11)19-15(18-13)10-3-6-12(17)7-4-10/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate?
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 300.75 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91673681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).