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

C21H16BrClN2O3 — CID 168584698

IUPAC4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H16BrClN2O3/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(22)9-18(20)23/h3-9H,11H2,1-2H3,(H,25,26)
InChIKeyINQGZDDJOCKKJX-UHFFFAOYSA-N
MW459.73 g/mol
LogP5.23
Rot. Bonds5

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

4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584698) has the molecular formula C21H16BrClN2O3 and a molecular weight of 459.73 g/mol. Its IUPAC name is 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168584698
Molecular FormulaC21H16BrClN2O3
Molecular Weight459.73 g/mol
Exact Mass458.00
IUPAC Name4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc(Br)cc1Cl
InChIInChI=1S/C21H16BrClN2O3/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(22)9-18(20)23/h3-9H,11H2,1-2H3,(H,25,26)
InChIKeyINQGZDDJOCKKJX-UHFFFAOYSA-N
XLogP5.23
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.73
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584699
4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584694
4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587450
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584720
2-amino-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393866
4-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586557
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650
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-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584534
4-(3-chloro-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587004

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584698) is 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1COc1ccc(Br)cc1Cl.
What is the InChIKey of 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is INQGZDDJOCKKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN2O3/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(22)9-18(20)23/h3-9H,11H2,1-2H3,(H,25,26).
What are the key properties of 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 459.73 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).