ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate

C18H17ClN2O2 — CID 22465000

IUPACethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C18H17ClN2O2/c1-2-23-18(22)14-10-13(19)11-15-17(14)21-16(20-15)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,20,21)
InChIKeyZIAAKUKIWHKCKG-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.18
Rot. Bonds5

About ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate

ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate (PubChem CID 22465000) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
PubChem CID22465000
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Nameethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C18H17ClN2O2/c1-2-23-18(22)14-10-13(19)11-15-17(14)21-16(20-15)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,20,21)
InChIKeyZIAAKUKIWHKCKG-UHFFFAOYSA-N
XLogP4.18
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate (CID 22465000) is ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate is CCOC(=O)c1cc(Cl)cc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is ZIAAKUKIWHKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-2-23-18(22)14-10-13(19)11-15-17(14)21-16(20-15)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,20,21).
What are the key properties of ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate?
ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 328.80 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 22465000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).