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

C21H15ClN2O4 — CID 168586606

IUPAC[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O4/c1-12-9-16(17(11-23)20(25)24-12)14-5-8-18(19(10-14)27-2)28-21(26)13-3-6-15(22)7-4-13/h3-10H,1-2H3,(H,24,25)
InChIKeyFUFIQJMPNONBCO-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.10
Rot. Bonds4

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

[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 168586606) has the molecular formula C21H15ClN2O4 and a molecular weight of 394.81 g/mol. Its IUPAC name is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID168586606
Molecular FormulaC21H15ClN2O4
Molecular Weight394.81 g/mol
Exact Mass394.07
IUPAC Name[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O4/c1-12-9-16(17(11-23)20(25)24-12)14-5-8-18(19(10-14)27-2)28-21(26)13-3-6-15(22)7-4-13/h3-10H,1-2H3,(H,24,25)
InChIKeyFUFIQJMPNONBCO-UHFFFAOYSA-N
XLogP4.10
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.10
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-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] thiophene-2-carboxylate
CID 168587376
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
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-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584720
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenyl] 2-chlorobenzoate
CID 168586600
4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586891
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585785
propan-2-yl 2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetate
CID 168586158
4-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584699

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate (CID 168586606) is [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is FUFIQJMPNONBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4/c1-12-9-16(17(11-23)20(25)24-12)14-5-8-18(19(10-14)27-2)28-21(26)13-3-6-15(22)7-4-13/h3-10H,1-2H3,(H,24,25).
What are the key properties of [4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate?
[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 394.81 g/mol, XLogP of 4.10, 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] 4-chlorobenzoate is sourced from PubChem (CID 168586606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).