[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate

C22H15ClN4O4 — CID 169394805

IUPAC[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN4O4/c1-2-30-18-9-13(19-15(10-24)20(26)27-21(28)16(19)11-25)5-8-17(18)31-22(29)12-3-6-14(23)7-4-12/h3-9H,2H2,1H3,(H3,26,27,28)
InChIKeyIMKOWFRTUHOVQK-UHFFFAOYSA-N
MW434.84 g/mol
LogP3.64
Rot. Bonds5

About [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate (PubChem CID 169394805) has the molecular formula C22H15ClN4O4 and a molecular weight of 434.84 g/mol. Its IUPAC name is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate
PubChem CID169394805
Molecular FormulaC22H15ClN4O4
Molecular Weight434.84 g/mol
Exact Mass434.08
IUPAC Name[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate
SMILESCCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN4O4/c1-2-30-18-9-13(19-15(10-24)20(26)27-21(28)16(19)11-25)5-8-17(18)31-22(29)12-3-6-14(23)7-4-12/h3-9H,2H2,1H3,(H3,26,27,28)
InChIKeyIMKOWFRTUHOVQK-UHFFFAOYSA-N
XLogP3.64
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxy-6-iodophenyl] benzoate
CID 169395105
ethyl 2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]propanoate
CID 169395170
2-amino-4-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394421
2-amino-4-(4-butan-2-yloxy-3-ethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394445
2-[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 169395195
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] propanoate
CID 169394799
2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393716
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] acetate
CID 169393074
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-chloro-6-methoxyphenyl] benzoate
CID 169395026
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] 4-methylbenzoate
CID 169394787
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
CID 168586606
2-amino-4-[3-methoxy-4-[(2,4,6-trichlorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395332

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate (CID 169394805) is [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate is CCOc1cc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate?
The InChIKey is IMKOWFRTUHOVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O4/c1-2-30-18-9-13(19-15(10-24)20(26)27-21(28)16(19)11-25)5-8-17(18)31-22(29)12-3-6-14(23)7-4-12/h3-9H,2H2,1H3,(H3,26,27,28).
What are the key properties of [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate?
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate has a molecular weight of 434.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 169394805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).