diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate

C20H22N2O4 — CID 132602918

IUPACdiethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(C(C)C)cc2)C1(C#N)C#N
InChIInChI=1S/C20H22N2O4/c1-5-25-17(23)20(18(24)26-6-2)16(19(20,11-21)12-22)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6H2,1-4H3
InChIKeyVNVCVKHIPYIJSL-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.05
Rot. Bonds6

About diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate

diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 132602918) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
PubChem CID132602918
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namediethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccc(C(C)C)cc2)C1(C#N)C#N
InChIInChI=1S/C20H22N2O4/c1-5-25-17(23)20(18(24)26-6-2)16(19(20,11-21)12-22)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6H2,1-4H3
InChIKeyVNVCVKHIPYIJSL-UHFFFAOYSA-N
XLogP3.05
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
triethyl 2-cyano-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12613415
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
ethyl (2R,4S)-2-hydroxy-8-oxo-4-(4-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3H-chromene-2-carboxylate
CID 53495215
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
cis-ethyl (1R,3S)-1,2,2-tricyano-3-(5-nitrofuran-2-yl)cyclopropane-1-carboxylate
CID 22298159
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
[(1R)-3-ethoxy-3-oxo-1-(4-propan-2-ylphenyl)propyl]azanium
CID 7022712
triethyl 2-chloro-3-phenylcyclopropane-1,1,2-tricarboxylate
CID 12009005

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate (CID 132602918) is diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccc(C(C)C)cc2)C1(C#N)C#N.
What is the InChIKey of diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is VNVCVKHIPYIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-5-25-17(23)20(18(24)26-6-2)16(19(20,11-21)12-22)15-9-7-14(8-10-15)13(3)4/h7-10,13,16H,5-6H2,1-4H3.
What are the key properties of diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate?
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 132602918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).