diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

C22H27NO6 — CID 1043709

IUPACdiethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H27NO6/c1-7-28-21(25)17-13(3)23(5)14(4)18(22(26)29-8-2)19(17)15-9-11-16(12-10-15)20(24)27-6/h9-12,19H,7-8H2,1-6H3
InChIKeyZGZKWXYWPXZOLP-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.18
Rot. Bonds6

About diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate

diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 1043709) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID1043709
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namediethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H27NO6/c1-7-28-21(25)17-13(3)23(5)14(4)18(22(26)29-8-2)19(17)15-9-11-16(12-10-15)20(24)27-6/h9-12,19H,7-8H2,1-6H3
InChIKeyZGZKWXYWPXZOLP-UHFFFAOYSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dimethyl-4-P-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester
CID 376363
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1,2,6-trimethyl-4-phenyl-, diethyl ester
CID 623049
Diethyl 4-(4-isopropylphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1523974
Dimethyl 4-[4-(methoxycarbonyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 607320
3,5-Bis(prop-2-en-1-yl) 2,6-dimethyl-4-[4-(propan-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4646356
4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylic acid dimethyl ester
CID 1087398
3,5-Bis(prop-2-en-1-yl) 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2891804
Ethyl 4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)benzoate
CID 44450563
Dimethyl 1,2,6-trimethyl-4-(4-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743975
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-(methoxycarbonyl)phenyl)-2,6-dimethyl-, dimethyl ester
CID 984677
Dimethyl 1-cyclopropyl-4-[4-(methoxycarbonyl)phenyl]-1,4-dihydro-3,5-pyridinedicarboxylate
CID 616871
Dimethyl 1,2,6-trimethyl-4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 743917

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate (CID 1043709) is diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(C)C(C)=C(C(=O)OCC)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZGZKWXYWPXZOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-7-28-21(25)17-13(3)23(5)14(4)18(22(26)29-8-2)19(17)15-9-11-16(12-10-15)20(24)27-6/h9-12,19H,7-8H2,1-6H3.
What are the key properties of diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-methoxycarbonylphenyl)-1,2,6-trimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1043709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).