ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate

C18H17ClN2O2 — CID 18680819

IUPACethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-3-23-18(22)13-8-9-17-16(10-13)20-12(2)21(17)11-14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3
InChIKeyXWWXNOYJIRAVMW-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.22
Rot. Bonds4

About ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate

ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate (PubChem CID 18680819) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
PubChem CID18680819
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Nameethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-3-23-18(22)13-8-9-17-16(10-13)20-12(2)21(17)11-14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3
InChIKeyXWWXNOYJIRAVMW-UHFFFAOYSA-N
XLogP4.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-5-carboxylate
CID 18681168
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467652
ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole
CID 709571
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700
ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467655
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate (CID 18680819) is ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(C)n2Cc1ccccc1Cl.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The InChIKey is XWWXNOYJIRAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-3-23-18(22)13-8-9-17-16(10-13)20-12(2)21(17)11-14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate has a molecular weight of 328.80 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 18680819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).