diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate

C22H21ClN2O6 — CID 102136983

IUPACdiethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1cccc(Cl)c1)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21ClN2O6/c1-3-30-21(26)20(22(27)31-4-2)19(15-6-5-7-16(23)12-15)18(13-24)14-8-10-17(11-9-14)25(28)29/h5-12,18-20H,3-4H2,1-2H3/t18-,19+/m0/s1
InChIKeyMJCIRLUQEHRUAY-RBUKOAKNSA-N
MW444.87 g/mol
LogP4.38
Rot. Bonds9

About diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate

diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate (PubChem CID 102136983) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
PubChem CID102136983
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Namediethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](c1cccc(Cl)c1)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H21ClN2O6/c1-3-30-21(26)20(22(27)31-4-2)19(15-6-5-7-16(23)12-15)18(13-24)14-8-10-17(11-9-14)25(28)29/h5-12,18-20H,3-4H2,1-2H3/t18-,19+/m0/s1
InChIKeyMJCIRLUQEHRUAY-RBUKOAKNSA-N
XLogP4.38
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Propanedioic acid, 2-(3-chloro-4-nitrophenyl)-2-methyl-, 1,3-diethyl ester
CID 12854241
Diethyl (3-chloro-4-nitrophenyl)methylmalonate
CID 117712
Diethyl 2-(3-chloro-2-fluoro-4-nitrophenyl)propanedioate
CID 59163357
Diethyl 2-(5-chloro-2-fluoro-4-nitrophenyl)propanedioate
CID 59163361
diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136986
Ethyl 1-cyano-2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 102301108
Ethyl 2-(3-chloro-4-nitrophenyl)-2-(4-cyano-2,3,5,6-tetrafluorophenyl)propanoate
CID 71534411
diethyl 2-[(1R,2R)-2-cyano-1-(2-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136978
diethyl 2-[(1R,2R)-2-cyano-1-(3-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136979
diethyl 2-[(1R,2R)-2-cyano-1-(4-fluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136980
diethyl 2-[(1R,2R)-2-cyano-1-(2,6-difluorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136981
Ethyl 2-cyano-4-(4-nitrophenyl)-2-[2-(4-nitrophenyl)ethyl]butanoate
CID 220393

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate (CID 102136983) is diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](c1cccc(Cl)c1)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate?
The InChIKey is MJCIRLUQEHRUAY-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21ClN2O6/c1-3-30-21(26)20(22(27)31-4-2)19(15-6-5-7-16(23)12-15)18(13-24)14-8-10-17(11-9-14)25(28)29/h5-12,18-20H,3-4H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate?
diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate has a molecular weight of 444.87 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate is sourced from PubChem (CID 102136983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).