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

C21H25NO7 — CID 3149796

IUPACdimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H25NO7/c1-26-18-9-13(6-7-17(18)23)19-15(20(24)27-2)11-22(10-14-5-4-8-29-14)12-16(19)21(25)28-3/h6-7,9,11-12,14,19,23H,4-5,8,10H2,1-3H3
InChIKeyRMTWDARARIOUFX-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.09
Rot. Bonds6

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

dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 3149796) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID3149796
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namedimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H25NO7/c1-26-18-9-13(6-7-17(18)23)19-15(20(24)27-2)11-22(10-14-5-4-8-29-14)12-16(19)21(25)28-3/h6-7,9,11-12,14,19,23H,4-5,8,10H2,1-3H3
InChIKeyRMTWDARARIOUFX-UHFFFAOYSA-N
XLogP2.09
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(3,4-diethoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 27105448
dimethyl 4-(4-chlorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1257112
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-(4-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-4H-pyridine-3,5-dicarboxylate
CID 1264826
dimethyl 1-(oxolan-2-ylmethyl)-4-(3-phenoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2906276
dimethyl 1-[[(2R)-oxolan-2-yl]methyl]-4-thiophen-3-yl-4H-pyridine-3,5-dicarboxylate
CID 1158511
dimethyl 1-cyclopropyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2169192
2-methoxy-4-(oxolan-2-yl)phenol
CID 70616633
(4S)-4-(4-hydroxy-3-methoxyphenyl)-6-[[(2R)-oxolan-2-yl]methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51493928

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate (CID 3149796) is dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1.
What is the InChIKey of dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is RMTWDARARIOUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-26-18-9-13(6-7-17(18)23)19-15(20(24)27-2)11-22(10-14-5-4-8-29-14)12-16(19)21(25)28-3/h6-7,9,11-12,14,19,23H,4-5,8,10H2,1-3H3.
What are the key properties of dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 403.43 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-hydroxy-3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 3149796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).