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

C20H16ClN3O3 — CID 168585785

IUPAC4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C20H16ClN3O3/c1-12-7-15(16(9-22)20(25)24-12)14-4-5-17(18(8-14)26-2)27-11-13-3-6-19(21)23-10-13/h3-8,10H,11H2,1-2H3,(H,24,25)
InChIKeyLIYJJZODIVNXMX-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.86
Rot. Bonds5

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

4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585785) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585785
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1ccc(Cl)nc1
InChIInChI=1S/C20H16ClN3O3/c1-12-7-15(16(9-22)20(25)24-12)14-4-5-17(18(8-14)26-2)27-11-13-3-6-19(21)23-10-13/h3-8,10H,11H2,1-2H3,(H,24,25)
InChIKeyLIYJJZODIVNXMX-UHFFFAOYSA-N
XLogP3.86
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586650
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584640
4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586891
2-[4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]acetic acid
CID 168587366
4-[4-[(5-formyl-2-methoxyphenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586229
4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586012
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-methoxyphenyl] 4-chlorobenzoate
CID 168586606
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584698

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585785) is 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1ccc(Cl)nc1.
What is the InChIKey of 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is LIYJJZODIVNXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-12-7-15(16(9-22)20(25)24-12)14-4-5-17(18(8-14)26-2)27-11-13-3-6-19(21)23-10-13/h3-8,10H,11H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 381.82 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).