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

C22H20Cl2N2O6 — CID 102136986

IUPACdiethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(Cl)cc1Cl)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20Cl2N2O6/c1-3-31-21(27)20(22(28)32-4-2)19(16-10-7-14(23)11-18(16)24)17(12-25)13-5-8-15(9-6-13)26(29)30/h5-11,17,19-20H,3-4H2,1-2H3/t17-,19?/m0/s1
InChIKeyZAAMRWCJUUOUCK-KKFHFHRHSA-N
MW479.32 g/mol
LogP5.03
Rot. Bonds9

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

diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate (PubChem CID 102136986) has the molecular formula C22H20Cl2N2O6 and a molecular weight of 479.32 g/mol. Its IUPAC name is diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
PubChem CID102136986
Molecular FormulaC22H20Cl2N2O6
Molecular Weight479.32 g/mol
Exact Mass478.07
IUPAC Namediethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc(Cl)cc1Cl)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20Cl2N2O6/c1-3-31-21(27)20(22(28)32-4-2)19(16-10-7-14(23)11-18(16)24)17(12-25)13-5-8-15(9-6-13)26(29)30/h5-11,17,19-20H,3-4H2,1-2H3/t17-,19?/m0/s1
InChIKeyZAAMRWCJUUOUCK-KKFHFHRHSA-N
XLogP5.03
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate (CID 102136986) is diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccc(Cl)cc1Cl)[C@@H](C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
The InChIKey is ZAAMRWCJUUOUCK-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H20Cl2N2O6/c1-3-31-21(27)20(22(28)32-4-2)19(16-10-7-14(23)11-18(16)24)17(12-25)13-5-8-15(9-6-13)26(29)30/h5-11,17,19-20H,3-4H2,1-2H3/t17-,19?/m0/s1.
What are the key properties of diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate?
diethyl 2-[(1R,2R)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate has a molecular weight of 479.32 g/mol, XLogP of 5.03, 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)-2-cyano-1-(2,4-dichlorophenyl)-2-(4-nitrophenyl)ethyl]propanedioate is sourced from PubChem (CID 102136986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).