4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C22H19N3O5 — CID 168586012

IUPAC4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5/c1-13-4-5-16(19(8-13)25(27)28)12-30-20-7-6-15(10-21(20)29-3)17-9-14(2)24-22(26)18(17)11-23/h4-10H,12H2,1-3H3,(H,24,26)
InChIKeyCSGUQOSZVAAUQG-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.03
Rot. Bonds6

About 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586012) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586012
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C22H19N3O5/c1-13-4-5-16(19(8-13)25(27)28)12-30-20-7-6-15(10-21(20)29-3)17-9-14(2)24-22(26)18(17)11-23/h4-10H,12H2,1-3H3,(H,24,26)
InChIKeyCSGUQOSZVAAUQG-UHFFFAOYSA-N
XLogP4.03
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586012) is 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is COc1cc(-c2cc(C)[nH]c(=O)c2C#N)ccc1OCc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is CSGUQOSZVAAUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-13-4-5-16(19(8-13)25(27)28)12-30-20-7-6-15(10-21(20)29-3)17-9-14(2)24-22(26)18(17)11-23/h4-10H,12H2,1-3H3,(H,24,26).
What are the key properties of 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 405.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-[(4-methyl-2-nitrophenyl)methoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).