1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate

C16H12Cl2N2O2 — CID 154833747

IUPAC1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H12Cl2N2O2/c1-9(15-19-13-4-2-3-5-14(13)20-15)22-16(21)10-6-7-11(17)12(18)8-10/h2-9H,1H3,(H,19,20)
InChIKeyYVOGJCURXKEVAX-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.79
Rot. Bonds3

About 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate

1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate (PubChem CID 154833747) has the molecular formula C16H12Cl2N2O2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
PubChem CID154833747
Molecular FormulaC16H12Cl2N2O2
Molecular Weight335.19 g/mol
Exact Mass334.03
IUPAC Name1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H12Cl2N2O2/c1-9(15-19-13-4-2-3-5-14(13)20-15)22-16(21)10-6-7-11(17)12(18)8-10/h2-9H,1H3,(H,19,20)
InChIKeyYVOGJCURXKEVAX-UHFFFAOYSA-N
XLogP4.79
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
1-(1H-benzimidazol-2-yl)ethyl 3-(5-methyl-1,3,4-oxadiazol-2-yl)benzoate
CID 71969433
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 135739558
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-chloro-3-nitrobenzoate
CID 135583365
4-[1-(1H-benzimidazol-2-yl)ethoxy]benzoic acid
CID 69478417
2-[1-(3-chlorophenoxy)ethyl]-1H-benzimidazole
CID 55052996
[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
CID 126341294
[(1R)-1-(1H-benzimidazol-2-yl)ethyl] cyclohexanecarboxylate
CID 1079144
1-(1H-benzimidazol-2-yl)ethyl cyclohexanecarboxylate
CID 3152016
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4-dichlorophenoxy)propanamide
CID 60509750
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-fluorobenzoate
CID 135583391
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chlorobenzamide
CID 920428

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate?
The IUPAC name of 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate (CID 154833747) is 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate is CC(OC(=O)c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate?
The InChIKey is YVOGJCURXKEVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2/c1-9(15-19-13-4-2-3-5-14(13)20-15)22-16(21)10-6-7-11(17)12(18)8-10/h2-9H,1H3,(H,19,20).
What are the key properties of 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate?
1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate has a molecular weight of 335.19 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate is sourced from PubChem (CID 154833747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).