diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate

C25H25NO7 — CID 71552788

IUPACdiethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc3c2OCO3)C=C(C(=O)OCC)C1c1ccc(O)cc1
InChIInChI=1S/C25H25NO7/c1-3-30-24(28)19-13-26(12-17-6-5-7-21-23(17)33-15-32-21)14-20(25(29)31-4-2)22(19)16-8-10-18(27)11-9-16/h5-11,13-14,22,27H,3-4,12,15H2,1-2H3
InChIKeyFGOHFGSCSYAWQT-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.61
Rot. Bonds7

About diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 71552788) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID71552788
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Namediethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2cccc3c2OCO3)C=C(C(=O)OCC)C1c1ccc(O)cc1
InChIInChI=1S/C25H25NO7/c1-3-30-24(28)19-13-26(12-17-6-5-7-21-23(17)33-15-32-21)14-20(25(29)31-4-2)22(19)16-8-10-18(27)11-9-16/h5-11,13-14,22,27H,3-4,12,15H2,1-2H3
InChIKeyFGOHFGSCSYAWQT-UHFFFAOYSA-N
XLogP3.61
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2976958
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1073352
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818
diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479
diethyl 4-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4131861
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 71552788) is diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2cccc3c2OCO3)C=C(C(=O)OCC)C1c1ccc(O)cc1.
What is the InChIKey of diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is FGOHFGSCSYAWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7/c1-3-30-24(28)19-13-26(12-17-6-5-7-21-23(17)33-15-32-21)14-20(25(29)31-4-2)22(19)16-8-10-18(27)11-9-16/h5-11,13-14,22,27H,3-4,12,15H2,1-2H3.
What are the key properties of diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 451.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 71552788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).