diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C27H31NO5 — CID 1043746

IUPACdiethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccccc1OCC
InChIInChI=1S/C27H31NO5/c1-6-31-24-12-10-9-11-20(24)25-21(26(29)32-7-2)16-28(17-22(25)27(30)33-8-3)23-15-18(4)13-14-19(23)5/h9-17,25H,6-8H2,1-5H3
InChIKeyVOVYBZPFIIORGB-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.20
Rot. Bonds8

About diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1043746) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1043746
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Namediethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccccc1OCC
InChIInChI=1S/C27H31NO5/c1-6-31-24-12-10-9-11-20(24)25-21(26(29)32-7-2)16-28(17-22(25)27(30)33-8-3)23-15-18(4)13-14-19(23)5/h9-17,25H,6-8H2,1-5H3
InChIKeyVOVYBZPFIIORGB-UHFFFAOYSA-N
XLogP5.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 4-(3-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1094572
Dimethyl 1-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1297295
dimethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1547954
Diethyl 1-(2,5-dimethylphenyl)-4-(2-methoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1261227
ethyl 2-amino-4-(2-ethoxy-2-oxoethyl)-6-[3-(methylamino)phenyl]-4H-chromene-3-carboxylate
CID 60154760
Diethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4-phenyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1050432
Diethyl 4-(2-ethoxyphenyl)-1-(4-fluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1039600
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2-(difluoromethoxy)phenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-, dimethyl ester
CID 3063341
diethyl 1-(4-methoxyphenyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1215176
Diethyl 4-(4-methoxyphenyl)-1-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2976848
4-(2-ethoxyphenyl)-6-methyl-4,6-dihydro-2H-pyrano[3,2-c]quinoline-2,5(3H)-dione
CID 4920671
diethyl 1,4-bis(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574230

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1043746) is diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2cc(C)ccc2C)C=C(C(=O)OCC)C1c1ccccc1OCC.
What is the InChIKey of diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is VOVYBZPFIIORGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-6-31-24-12-10-9-11-20(24)25-21(26(29)32-7-2)16-28(17-22(25)27(30)33-8-3)23-15-18(4)13-14-19(23)5/h9-17,25H,6-8H2,1-5H3.
What are the key properties of diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 449.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(2,5-dimethylphenyl)-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1043746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).