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

C26H27NO6 — CID 2977787

IUPACdiethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27NO6/c1-4-30-25(28)20-14-27(17(3)18-9-7-6-8-10-18)15-21(26(29)31-5-2)24(20)19-11-12-22-23(13-19)33-16-32-22/h6-15,17,24H,4-5,16H2,1-3H3
InChIKeyZGRBFZZHBGBXHY-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.47
Rot. Bonds7

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

diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2977787) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2977787
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27NO6/c1-4-30-25(28)20-14-27(17(3)18-9-7-6-8-10-18)15-21(26(29)31-5-2)24(20)19-11-12-22-23(13-19)33-16-32-22/h6-15,17,24H,4-5,16H2,1-3H3
InChIKeyZGRBFZZHBGBXHY-UHFFFAOYSA-N
XLogP4.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate (CID 2977787) is diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is ZGRBFZZHBGBXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-4-30-25(28)20-14-27(17(3)18-9-7-6-8-10-18)15-21(26(29)31-5-2)24(20)19-11-12-22-23(13-19)33-16-32-22/h6-15,17,24H,4-5,16H2,1-3H3.
What are the key properties of diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.47, 7 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-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2977787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).