diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate

C20H17N3O4 — CID 102230049

IUPACdiethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C20H17N3O4/c1-3-26-19(24)16-14(11-22)18(23)13(10-21)15(12-8-6-5-7-9-12)17(16)20(25)27-4-2/h5-9H,3-4,23H2,1-2H3
InChIKeyQEFLFMAONWHFOV-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.03
Rot. Bonds5

About diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate

diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate (PubChem CID 102230049) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
PubChem CID102230049
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namediethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
SMILESCCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C20H17N3O4/c1-3-26-19(24)16-14(11-22)18(23)13(10-21)15(12-8-6-5-7-9-12)17(16)20(25)27-4-2/h5-9H,3-4,23H2,1-2H3
InChIKeyQEFLFMAONWHFOV-UHFFFAOYSA-N
XLogP3.03
TPSA126.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 2,5-dibenzoyl-3,4-bis(4-chlorophenyl)-6-cyanobenzoate
CID 122377320
ethyl 4-(aminomethyl)-3-cyano-2-phenylbenzoate
CID 174979223
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 5-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
CID 1486818
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
CID 164601235
CID 164601235
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934

Frequently Asked Questions

What is the IUPAC name of diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate (CID 102230049) is diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate is CCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate?
The InChIKey is QEFLFMAONWHFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-3-26-19(24)16-14(11-22)18(23)13(10-21)15(12-8-6-5-7-9-12)17(16)20(25)27-4-2/h5-9H,3-4,23H2,1-2H3.
What are the key properties of diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate?
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate has a molecular weight of 363.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 102230049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).