diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate

C25H25NO6 — CID 1256229

IUPACdiethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25NO6/c1-4-29-24(27)19-13-26(18-9-6-16(3)7-10-18)14-20(25(28)30-5-2)23(19)17-8-11-21-22(12-17)32-15-31-21/h6-14,23H,4-5,15H2,1-3H3
InChIKeyPVVRZZWHRHTMTH-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.22
Rot. Bonds6

About diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1256229) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1256229
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25NO6/c1-4-29-24(27)19-13-26(18-9-6-16(3)7-10-18)14-20(25(28)30-5-2)23(19)17-8-11-21-22(12-17)32-15-31-21/h6-14,23H,4-5,15H2,1-3H3
InChIKeyPVVRZZWHRHTMTH-UHFFFAOYSA-N
XLogP4.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1073352
diethyl 4-(3,4-dichlorophenyl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1039509
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2976958
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
dimethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 704243
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
CID 5017504

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1256229) is diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(c2ccc(C)cc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PVVRZZWHRHTMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-4-29-24(27)19-13-26(18-9-6-16(3)7-10-18)14-20(25(28)30-5-2)23(19)17-8-11-21-22(12-17)32-15-31-21/h6-14,23H,4-5,15H2,1-3H3.
What are the key properties of diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1256229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).