dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C26H27NO6 — CID 2906276

IUPACdimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H27NO6/c1-30-25(28)22-16-27(15-21-12-7-13-32-21)17-23(26(29)31-2)24(22)18-8-6-11-20(14-18)33-19-9-4-3-5-10-19/h3-6,8-11,14,16-17,21,24H,7,12-13,15H2,1-2H3
InChIKeyYIAUKNRBPUPATJ-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.17
Rot. Bonds7

About dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2906276) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2906276
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Namedimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H27NO6/c1-30-25(28)22-16-27(15-21-12-7-13-32-21)17-23(26(29)31-2)24(22)18-8-6-11-20(14-18)33-19-9-4-3-5-10-19/h3-6,8-11,14,16-17,21,24H,7,12-13,15H2,1-2H3
InChIKeyYIAUKNRBPUPATJ-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[[(2S)-oxolan-2-yl]methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1073389
dimethyl 4-(3-bromophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1282999
dimethyl 4-(3,4-dimethoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 2936500
dimethyl 4-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1073741
dimethyl 4-(4-chlorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1257112
dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
CID 3149796
dimethyl 4-(3,4-diethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 27105448
dimethyl 1-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
CID 1158511
dimethyl 4-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4633022
(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 6170199
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 1033302

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 2906276) is dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is YIAUKNRBPUPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6/c1-30-25(28)22-16-27(15-21-12-7-13-32-21)17-23(26(29)31-2)24(22)18-8-6-11-20(14-18)33-19-9-4-3-5-10-19/h3-6,8-11,14,16-17,21,24H,7,12-13,15H2,1-2H3.
What are the key properties of dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 449.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2906276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).