ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate

C46H34N6O4 — CID 139180404

IUPACethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
SMILESCCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1.CCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/2C23H17N3O2/c2*1-2-28-23(27)21-18(14-25)22(26)17(13-24)19(15-9-5-3-6-10-15)20(21)16-11-7-4-8-12-16/h2*3-12H,2,26H2,1H3
InChIKeyCIUHWVGFCJTUPG-UHFFFAOYSA-N
MW734.82 g/mol
LogP9.05
Rot. Bonds8

About ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate

ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate (PubChem CID 139180404) has the molecular formula C46H34N6O4 and a molecular weight of 734.82 g/mol. Its IUPAC name is ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
PubChem CID139180404
Molecular FormulaC46H34N6O4
Molecular Weight734.82 g/mol
Exact Mass734.26
IUPAC Nameethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
SMILESCCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1.CCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/2C23H17N3O2/c2*1-2-28-23(27)21-18(14-25)22(26)17(13-24)19(15-9-5-3-6-10-15)20(21)16-11-7-4-8-12-16/h2*3-12H,2,26H2,1H3
InChIKeyCIUHWVGFCJTUPG-UHFFFAOYSA-N
XLogP9.05
TPSA199.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.82
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
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-acetyl-4-cyano-1-methyl-3-(4-phenylphenyl)pyrrole-2-carboxylate
CID 70334732
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
ethyl 5-cyano-4-(4-methylphenyl)-6-(2-methylpropyl)-2-phenylpyridine-3-carboxylate
CID 69445356
ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
CID 1486818
CID 164601235
CID 164601235
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate?
The IUPAC name of ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate (CID 139180404) is ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate.
What is the SMILES notation for ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate?
The canonical SMILES for ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate is CCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1.CCOC(=O)c1c(C#N)c(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate?
The InChIKey is CIUHWVGFCJTUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17N3O2/c2*1-2-28-23(27)21-18(14-25)22(26)17(13-24)19(15-9-5-3-6-10-15)20(21)16-11-7-4-8-12-16/h2*3-12H,2,26H2,1H3.
What are the key properties of ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate?
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate has a molecular weight of 734.82 g/mol, XLogP of 9.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate is sourced from PubChem (CID 139180404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).