ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate

C19H17Cl3N2O2 — CID 66760143

IUPACethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate
SMILESCCOC(=O)CC(Cc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N2O2/c1-2-26-19(25)8-12(11-3-5-13(20)6-4-11)7-18-23-16-9-14(21)15(22)10-17(16)24-18/h3-6,9-10,12H,2,7-8H2,1H3,(H,23,24)
InChIKeyBSUWIKVBASBVQZ-UHFFFAOYSA-N
MW411.72 g/mol
LogP5.80
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate

ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate (PubChem CID 66760143) has the molecular formula C19H17Cl3N2O2 and a molecular weight of 411.72 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate
PubChem CID66760143
Molecular FormulaC19H17Cl3N2O2
Molecular Weight411.72 g/mol
Exact Mass410.04
IUPAC Nameethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate
SMILESCCOC(=O)CC(Cc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl3N2O2/c1-2-26-19(25)8-12(11-3-5-13(20)6-4-11)7-18-23-16-9-14(21)15(22)10-17(16)24-18/h3-6,9-10,12H,2,7-8H2,1H3,(H,23,24)
InChIKeyBSUWIKVBASBVQZ-UHFFFAOYSA-N
XLogP5.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-4-(5,6-difluoro-1H-benzimidazol-2-yl)butanoic acid
CID 45380983
3-(4-chlorophenyl)-4-(6-fluoro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
CID 45380883
3-(4-chlorophenyl)-4-(4,6-dichloro-1H-benzimidazol-2-yl)butanoic acid;hydrochloride
CID 45381090
4-(6-chloro-1H-benzimidazol-2-yl)-3-(4-phenylphenyl)butanoic acid;hydrochloride
CID 45381424
ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate
CID 82001665
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-(4-chlorophenyl)pent-4-enoate
CID 154714131
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
ethyl (E,5R)-5-(4-chlorophenyl)-3-ethoxy-5-hydroxypent-2-enoate
CID 46895976
ethyl 2-[2-chloro-4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetate
CID 103596999

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate (CID 66760143) is ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate is CCOC(=O)CC(Cc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate?
The InChIKey is BSUWIKVBASBVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O2/c1-2-26-19(25)8-12(11-3-5-13(20)6-4-11)7-18-23-16-9-14(21)15(22)10-17(16)24-18/h3-6,9-10,12H,2,7-8H2,1H3,(H,23,24).
What are the key properties of ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate?
ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate has a molecular weight of 411.72 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoate is sourced from PubChem (CID 66760143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).