dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate

C22H21NO4 — CID 132557462

IUPACdimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)N(c2cccc(C)c2)C=C1C(=O)OC
InChIInChI=1S/C22H21NO4/c1-15-8-7-11-17(12-15)23-14-19(22(25)27-3)18(21(24)26-2)13-20(23)16-9-5-4-6-10-16/h4-14,20H,1-3H3
InChIKeyMGTCXIQOOBOFQT-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.71
Rot. Bonds4

About dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate

dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate (PubChem CID 132557462) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
PubChem CID132557462
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namedimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
SMILESCOC(=O)C1=CC(c2ccccc2)N(c2cccc(C)c2)C=C1C(=O)OC
InChIInChI=1S/C22H21NO4/c1-15-8-7-11-17(12-15)23-14-19(22(25)27-3)18(21(24)26-2)13-20(23)16-9-5-4-6-10-16/h4-14,20H,1-3H3
InChIKeyMGTCXIQOOBOFQT-UHFFFAOYSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (3Z,5E,7E)-1-benzhydryl-2H-azocine-6,7-dicarboxylate
CID 5358742
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CID 11100907
Mls003115460
CID 5358733
Dimethyl 6-oxo-1,2,5-triphenyl-1,6-dihydro-3,4-pyridinedicarboxylate
CID 363097
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
methyl 1-(2,3-dimethylphenyl)-2,5-dimethyl-4-phenyl-4H-pyridine-3-carboxylate
CID 45483886
Ethyl 1,2-diphenyl-5-(trifluoromethyl)-2,3-dihydroazepine-6-carboxylate
CID 138963936
methyl (4Z)-1-cyclohexyl-4-[4-(dimethylamino)benzylidene]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 5453048
1H-1-Benzazepine-3,4-dicarboxylic acid, 1-methyl-, dimethyl ester
CID 623350
Dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
(E)-ethyl 3-(3-(dibenzylamino)-4-fluorophenyl)acrylate
CID 58788916

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate (CID 132557462) is dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate is COC(=O)C1=CC(c2ccccc2)N(c2cccc(C)c2)C=C1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate?
The InChIKey is MGTCXIQOOBOFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15-8-7-11-17(12-15)23-14-19(22(25)27-3)18(21(24)26-2)13-20(23)16-9-5-4-6-10-16/h4-14,20H,1-3H3.
What are the key properties of dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate?
dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate is sourced from PubChem (CID 132557462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).