ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate

C14H16Cl2N2O2 — CID 115471261

IUPACethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H16Cl2N2O2/c1-4-20-14(19)9(3)18-12-7-10(16)5-6-11(12)17-13(18)8(2)15/h5-9H,4H2,1-3H3
InChIKeyGQNQPOZLCCOLAE-UHFFFAOYSA-N
MW315.20 g/mol
LogP4.11
Rot. Bonds4

About ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate

ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate (PubChem CID 115471261) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
PubChem CID115471261
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Nameethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
SMILESCCOC(=O)C(C)n1c(C(C)Cl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H16Cl2N2O2/c1-4-20-14(19)9(3)18-12-7-10(16)5-6-11(12)17-13(18)8(2)15/h5-9H,4H2,1-3H3
InChIKeyGQNQPOZLCCOLAE-UHFFFAOYSA-N
XLogP4.11
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 115471241
ethyl 2-(6-chloro-1-methylbenzimidazol-2-yl)butanoate
CID 113316506
ethyl 2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate
CID 61498700
methyl 2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]propanoate
CID 62376529
6-chloro-2-(1-chloroethyl)-1-(1-methoxy-3-methylbutan-2-yl)benzimidazole
CID 115471645
6-chloro-2-(1-chloroethyl)-1-(dicyclopropylmethyl)benzimidazole
CID 115471255
1-(6-chloro-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 46310660
6-chloro-2-(1-chloroethyl)-1-(2-ethoxyethyl)benzimidazole
CID 113316296
3-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-2,2-dimethylpropanamide
CID 106278774
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylacetamide
CID 113316294
6-chloro-2-(1-chloroethyl)-1-(1-pyridin-4-ylethyl)benzimidazole
CID 115471085
ethyl 2-(5-chloro-1-ethylbenzimidazol-2-yl)propanoate
CID 79474797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate (CID 115471261) is ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate is CCOC(=O)C(C)n1c(C(C)Cl)nc2ccc(Cl)cc21.
What is the InChIKey of ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate?
The InChIKey is GQNQPOZLCCOLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-4-20-14(19)9(3)18-12-7-10(16)5-6-11(12)17-13(18)8(2)15/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate?
ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate has a molecular weight of 315.20 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 115471261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).