ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate

C20H24N2O4 — CID 10784472

IUPACethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(C#N)c(C#N)cc1CC(C)C(=O)OCC
InChIInChI=1S/C20H24N2O4/c1-5-25-19(23)13(3)7-15-9-17(11-21)18(12-22)10-16(15)8-14(4)20(24)26-6-2/h9-10,13-14H,5-8H2,1-4H3
InChIKeyIHLLJNHBKZMSTI-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.91
Rot. Bonds8

About ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate

ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate (PubChem CID 10784472) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate
PubChem CID10784472
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cc(C#N)c(C#N)cc1CC(C)C(=O)OCC
InChIInChI=1S/C20H24N2O4/c1-5-25-19(23)13(3)7-15-9-17(11-21)18(12-22)10-16(15)8-14(4)20(24)26-6-2/h9-10,13-14H,5-8H2,1-4H3
InChIKeyIHLLJNHBKZMSTI-UHFFFAOYSA-N
XLogP2.91
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
ethyl 3-(3,4-dicyanoanilino)-2-methylpropanoate
CID 107789170
ethyl 3-(3-cyano-4-fluoroanilino)-2-methylpropanoate
CID 62316630
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
ethyl 5-bromo-4-(bromomethyl)-2-cyanobenzoate
CID 131469687
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
ethyl 2-(2-cyano-6-fluoro-4-methylphenyl)acetate
CID 134632248
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
ethyl 5-(aminomethyl)-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134686538
ethyl 4-cyano-2-(difluoromethyl)-5-ethylbenzoate
CID 134614504

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate (CID 10784472) is ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cc(C#N)c(C#N)cc1CC(C)C(=O)OCC.
What is the InChIKey of ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate?
The InChIKey is IHLLJNHBKZMSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-5-25-19(23)13(3)7-15-9-17(11-21)18(12-22)10-16(15)8-14(4)20(24)26-6-2/h9-10,13-14H,5-8H2,1-4H3.
What are the key properties of ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate?
ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate has a molecular weight of 356.42 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 10784472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).