[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate

C21H14Cl2N2O4 — CID 168586584

IUPAC[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4/c1-11-7-15(16(10-24)20(26)25-11)12-3-6-18(19(8-12)28-2)29-21(27)14-5-4-13(22)9-17(14)23/h3-9H,1-2H3,(H,25,26)
InChIKeyJIORDYGHTDBECP-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.76
Rot. Bonds4

About [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate (PubChem CID 168586584) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
PubChem CID168586584
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H14Cl2N2O4/c1-11-7-15(16(10-24)20(26)25-11)12-3-6-18(19(8-12)28-2)29-21(27)14-5-4-13(22)9-17(14)23/h3-9H,1-2H3,(H,25,26)
InChIKeyJIORDYGHTDBECP-UHFFFAOYSA-N
XLogP4.76
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.76
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] 4-chlorobenzoate
CID 168586606
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
CID 168586600
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate
CID 168587376
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 169397804
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
4-[4-(2,4-dichlorophenoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586114
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
[5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl]boronic acid
CID 168584762
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
4-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584699
4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586891
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584720

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate (CID 168586584) is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
The InChIKey is JIORDYGHTDBECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c1-11-7-15(16(10-24)20(26)25-11)12-3-6-18(19(8-12)28-2)29-21(27)14-5-4-13(22)9-17(14)23/h3-9H,1-2H3,(H,25,26).
What are the key properties of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate?
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 2,4-dichlorobenzoate has a molecular weight of 429.26 g/mol, XLogP of 4.76, 4 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-methoxyphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 168586584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).