4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate

C28H31NO6 — CID 132581570

IUPAC4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCc1ccccc1
InChIInChI=1S/C28H31NO6/c1-6-33-26(30)23-19(4)29(22-15-13-18(3)14-16-22)20(5)24(27(31)34-7-2)25(23)28(32)35-17-21-11-9-8-10-12-21/h8-16,25H,6-7,17H2,1-5H3
InChIKeyFCFQKWYJULLLSC-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.85
Rot. Bonds8

About 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate

4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate (PubChem CID 132581570) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
PubChem CID132581570
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCc1ccccc1
InChIInChI=1S/C28H31NO6/c1-6-33-26(30)23-19(4)29(22-15-13-18(3)14-16-22)20(5)24(27(31)34-7-2)25(23)28(32)35-17-21-11-9-8-10-12-21/h8-16,25H,6-7,17H2,1-5H3
InChIKeyFCFQKWYJULLLSC-UHFFFAOYSA-N
XLogP4.85
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate with MolForge

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Related Compounds

diethyl 4-[(E)-2-(4-aminophenyl)ethenyl]-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10836492
Bis[2-[4-(dimethylamino)phenyl]ethyl] 2,6-dimethyl-4-pentyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44326210
4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-4-[(E)-styryl]-4H-pyridin-1-yl]benzoic acid
CID 145998847
diethyl 2,6-dimethyl-1,4-diphenyl-4H-pyridine-3,5-dicarboxylate
CID 1127137
3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
CID 134843911
diethyl 4-(4-fluorophenyl)-2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17370196
Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1726095
Diethyl 1-[4-(dimethylamino)phenyl]-2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1730003
diethyl 2,6-dimethyl-4-(4-methylphenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 10047705
Dimethyl 2,6-dimethyl-1,4-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1015744
Diethyl 6-methyl-4-[(4-methylphenyl)amino]-2-phenylcyclohexa-3,5-diene-1,3-dicarboxylate
CID 2831750
Dimethyl 2,6-dimethyl-4-phenyl-1-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 21287654

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate (CID 132581570) is 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
The InChIKey is FCFQKWYJULLLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-6-33-26(30)23-19(4)29(22-15-13-18(3)14-16-22)20(5)24(27(31)34-7-2)25(23)28(32)35-17-21-11-9-8-10-12-21/h8-16,25H,6-7,17H2,1-5H3.
What are the key properties of 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate?
4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 3-O,5-O-diethyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 132581570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).