1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C25H21ClN2O6 — CID 19118342

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc4c(c3)OCO4)c2O)cc(C)c1Cl
InChIInChI=1S/C25H21ClN2O6/c1-13-6-17(7-14(2)23(13)26)32-11-19(29)22-15(3)18(9-27)24(30)28(25(22)31)10-16-4-5-20-21(8-16)34-12-33-20/h4-8,31H,10-12H2,1-3H3
InChIKeyIAWZSWDLXRCYKO-UHFFFAOYSA-N
MW480.90 g/mol
LogP4.04
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 19118342) has the molecular formula C25H21ClN2O6 and a molecular weight of 480.90 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID19118342
Molecular FormulaC25H21ClN2O6
Molecular Weight480.90 g/mol
Exact Mass480.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc4c(c3)OCO4)c2O)cc(C)c1Cl
InChIInChI=1S/C25H21ClN2O6/c1-13-6-17(7-14(2)23(13)26)32-11-19(29)22-15(3)18(9-27)24(30)28(25(22)31)10-16-4-5-20-21(8-16)34-12-33-20/h4-8,31H,10-12H2,1-3H3
InChIKeyIAWZSWDLXRCYKO-UHFFFAOYSA-N
XLogP4.04
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-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

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3-methylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118341
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 19115264
5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118075
5-[2-(4-chloro-2-methylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117819
1-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118320
5-[2-(2-chlorophenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117782
1-benzyl-5-[2-(4-chloro-3,5-dimethylphenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19116730
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118395
1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[4-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118406
5-[2-(2,6-dimethylphenoxy)acetyl]-1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117783
1-[(4-fluorophenyl)methyl]-6-hydroxy-5-[2-(2-methoxyphenoxy)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117760
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[2-(4-methylphenoxy)acetyl]-2-oxopyridine-3-carbonitrile
CID 19118427

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 19118342) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is Cc1cc(OCC(=O)c2c(C)c(C#N)c(=O)n(Cc3ccc4c(c3)OCO4)c2O)cc(C)c1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is IAWZSWDLXRCYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6/c1-13-6-17(7-14(2)23(13)26)32-11-19(29)22-15(3)18(9-27)24(30)28(25(22)31)10-16-4-5-20-21(8-16)34-12-33-20/h4-8,31H,10-12H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 480.90 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 19118342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).