4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C21H16ClFN2O3 — CID 168584694

IUPAC4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C21H16ClFN2O3/c1-12-7-16(17(10-24)21(26)25-12)13-3-5-19(27-2)14(8-13)11-28-20-6-4-15(23)9-18(20)22/h3-9H,11H2,1-2H3,(H,25,26)
InChIKeyILEPGVQDNTUICU-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.60
Rot. Bonds5

About 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584694) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168584694
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Name4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc(F)cc1Cl
InChIInChI=1S/C21H16ClFN2O3/c1-12-7-16(17(10-24)21(26)25-12)13-3-5-19(27-2)14(8-13)11-28-20-6-4-15(23)9-18(20)22/h3-9H,11H2,1-2H3,(H,25,26)
InChIKeyILEPGVQDNTUICU-UHFFFAOYSA-N
XLogP4.60
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584698
4-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586557
4-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584699
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584720
4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584534
4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586891
4-[4-[(5-formyl-2-methoxyphenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586229
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587450
4-(3-chloro-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587004
4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584533
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-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584694) is 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc(F)cc1Cl.
What is the InChIKey of 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is ILEPGVQDNTUICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c1-12-7-16(17(10-24)21(26)25-12)13-3-5-19(27-2)14(8-13)11-28-20-6-4-15(23)9-18(20)22/h3-9H,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 398.82 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).