ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate

C18H16ClN3O5 — CID 7033396

IUPACethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)On1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)7-8-15(16)20-17(21)12-5-4-6-13(19)9-12/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKeyCTEGWISSCJWAIJ-LLVKDONJSA-N
MW389.80 g/mol
LogP3.65
Rot. Bonds6

About ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate

ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate (PubChem CID 7033396) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
PubChem CID7033396
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC Nameethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate
SMILESCCOC(=O)[C@@H](C)On1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)7-8-15(16)20-17(21)12-5-4-6-13(19)9-12/h4-11H,3H2,1-2H3/t11-/m1/s1
InChIKeyCTEGWISSCJWAIJ-LLVKDONJSA-N
XLogP3.65
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]oxypropanoate
CID 3611698
(2S)-2-[6-chloro-2-(4-methylphenyl)benzimidazol-1-yl]oxypropanoic acid
CID 7033387
ethyl 6-nitro-1-(2,2,2-trichloroethoxycarbonyloxy)benzimidazole-2-carboxylate
CID 11441721
2-(4-chlorophenyl)-6-nitro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzimidazole
CID 2764980
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
1-(2-methylpropyl)-2-(3-nitrophenyl)benzimidazole
CID 146024319
diethyl 2-(6-nitrobenzotriazol-1-yl)pentanedioate
CID 139233653
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
ethyl 2-fluoro-2-(6-nitroindazol-1-yl)acetate
CID 81296546
3-[[4-(3-chlorophenyl)phenyl]methyl]-6-nitro-2-propylquinazolin-4-one
CID 3188248
ethyl 5-[4-(1-benzyl-6-nitrobenzimidazol-2-yl)phenoxy]pentanoate
CID 139827146
2-ethoxy-N-(2-methyl-6-nitroquinolin-4-yl)propanamide
CID 86793222

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
The IUPAC name of ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate (CID 7033396) is ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate.
What is the SMILES notation for ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
The canonical SMILES for ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate is CCOC(=O)[C@@H](C)On1c(-c2cccc(Cl)c2)nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
The InChIKey is CTEGWISSCJWAIJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c1-3-26-18(23)11(2)27-21-16-10-14(22(24)25)7-8-15(16)20-17(21)12-5-4-6-13(19)9-12/h4-11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate?
ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate has a molecular weight of 389.80 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[2-(3-chlorophenyl)-6-nitrobenzimidazol-1-yl]oxypropanoate is sourced from PubChem (CID 7033396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).