4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C18H19ClN2O2 — CID 168585088

IUPAC4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1Cl
InChIInChI=1S/C18H19ClN2O2/c1-3-4-5-8-23-17-7-6-13(10-16(17)19)14-9-12(2)21-18(22)15(14)11-20/h6-7,9-10H,3-5,8H2,1-2H3,(H,21,22)
InChIKeyIFOIVSHGPMMRDB-UHFFFAOYSA-N
MW330.82 g/mol
LogP4.44
Rot. Bonds6

About 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585088) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585088
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCCCCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1Cl
InChIInChI=1S/C18H19ClN2O2/c1-3-4-5-8-23-17-7-6-13(10-16(17)19)14-9-12(2)21-18(22)15(14)11-20/h6-7,9-10H,3-5,8H2,1-2H3,(H,21,22)
InChIKeyIFOIVSHGPMMRDB-UHFFFAOYSA-N
XLogP4.44
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloro-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587004
4-(3-butoxy-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585115
4-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586891
2-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)phenoxy]acetamide
CID 168586865
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
4-(4-bromo-3-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587197
4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 82639427
4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584698
4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584694
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586963
4-[4-(2,4-dichlorophenoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586114
4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586646

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585088) is 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCCCCOc1ccc(-c2cc(C)[nH]c(=O)c2C#N)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is IFOIVSHGPMMRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c1-3-4-5-8-23-17-7-6-13(10-16(17)19)14-9-12(2)21-18(22)15(14)11-20/h6-7,9-10H,3-5,8H2,1-2H3,(H,21,22).
What are the key properties of 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 330.82 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pentoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).