[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate

C22H17ClN2O4 — CID 168586600

IUPAC[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H17ClN2O4/c1-3-28-20-11-14(16-10-13(2)25-21(26)17(16)12-24)8-9-19(20)29-22(27)15-6-4-5-7-18(15)23/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyMMOAQBOLCQFMJD-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.49
Rot. Bonds5

About [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate (PubChem CID 168586600) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
PubChem CID168586600
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H17ClN2O4/c1-3-28-20-11-14(16-10-13(2)25-21(26)17(16)12-24)8-9-19(20)29-22(27)15-6-4-5-7-18(15)23/h4-11H,3H2,1-2H3,(H,25,26)
InChIKeyMMOAQBOLCQFMJD-UHFFFAOYSA-N
XLogP4.49
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 168586584
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586963
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
CID 168586606
4-(3-chloro-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587004
2-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]acetamide
CID 168586865
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(4-ethoxyphenyl)acetamide
CID 168586168
2-[5-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-phenylacetamide
CID 168586167
2-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168586173
4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585088

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate (CID 168586600) is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate is CCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate?
The InChIKey is MMOAQBOLCQFMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-3-28-20-11-14(16-10-13(2)25-21(26)17(16)12-24)8-9-19(20)29-22(27)15-6-4-5-7-18(15)23/h4-11H,3H2,1-2H3,(H,25,26).
What are the key properties of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate?
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate has a molecular weight of 408.84 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 168586600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).