dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate

C16H17NO4 — CID 134933594

IUPACdimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)OC)C=CC1c1ccc(C)cc1
InChIInChI=1S/C16H17NO4/c1-11-4-6-12(7-5-11)13-8-9-17(16(19)21-3)10-14(13)15(18)20-2/h4-10,13H,1-3H3
InChIKeyAISQQAFJGZQCAA-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.73
Rot. Bonds2

About dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate

dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate (PubChem CID 134933594) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate
PubChem CID134933594
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namedimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate
SMILESCOC(=O)C1=CN(C(=O)OC)C=CC1c1ccc(C)cc1
InChIInChI=1S/C16H17NO4/c1-11-4-6-12(7-5-11)13-8-9-17(16(19)21-3)10-14(13)15(18)20-2/h4-10,13H,1-3H3
InChIKeyAISQQAFJGZQCAA-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate 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

methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
methyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 102526319
ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
CID 20741909
dimethyl 2-(4-methylphenyl)-1,3-dithiole-4,5-dicarboxylate
CID 141375602
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
1-[4-(4-methylphenyl)-4H-pyridin-1-yl]ethanone;molecular iodine
CID 159203713
methyl 2-methyl-1-(2-methylpropyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 141114945
dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 4639150
dimethyl 1-methyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 610953
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 4-(4-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758715

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate (CID 134933594) is dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate is COC(=O)C1=CN(C(=O)OC)C=CC1c1ccc(C)cc1.
What is the InChIKey of dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate?
The InChIKey is AISQQAFJGZQCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-11-4-6-12(7-5-11)13-8-9-17(16(19)21-3)10-14(13)15(18)20-2/h4-10,13H,1-3H3.
What are the key properties of dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate?
dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate has a molecular weight of 287.32 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-methylphenyl)-4H-pyridine-1,3-dicarboxylate is sourced from PubChem (CID 134933594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).