ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate

C20H19ClN2O4 — CID 18467652

IUPACethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc(C(=O)OC)cc3Cl)c2c1
InChIInChI=1S/C20H19ClN2O4/c1-4-27-20(25)14-7-8-17-18(10-14)23(12(2)22-17)11-15-6-5-13(9-16(15)21)19(24)26-3/h5-10H,4,11H2,1-3H3
InChIKeyALLNHBREOQFCER-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.01
Rot. Bonds5

About ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate

ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate (PubChem CID 18467652) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
PubChem CID18467652
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Nameethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(C)n(Cc3ccc(C(=O)OC)cc3Cl)c2c1
InChIInChI=1S/C20H19ClN2O4/c1-4-27-20(25)14-7-8-17-18(10-14)23(12(2)22-17)11-15-6-5-13(9-16(15)21)19(24)26-3/h5-10H,4,11H2,1-3H3
InChIKeyALLNHBREOQFCER-UHFFFAOYSA-N
XLogP4.01
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(2-chloro-4-ethylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508820
ethyl 3-[(2-chloro-4-nitrophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508700
ethyl 3-ethyl-2-methylbenzimidazole-5-carboxylate
CID 5297383
ethyl 3-[(2,6-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18681136
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508782
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
ethyl 3-[[2-chloro-4-[phenyl(phenylmethoxy)methyl]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 18467655
ethyl 1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 18680819
3-[(2,4-dichlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18681118
ethyl 2-methyl-3-[(2-phenylphenyl)methyl]benzimidazole-5-carboxylate
CID 18681064
ethyl 2-benzyl-3-[(2,4-dichlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18315443
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 174361162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate (CID 18467652) is ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(C)n(Cc3ccc(C(=O)OC)cc3Cl)c2c1.
What is the InChIKey of ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
The InChIKey is ALLNHBREOQFCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-4-27-20(25)14-7-8-17-18(10-14)23(12(2)22-17)11-15-6-5-13(9-16(15)21)19(24)26-3/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate?
ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-4-methoxycarbonylphenyl)methyl]-2-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 18467652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).