dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C26H29NO7 — CID 1291096

IUPACdimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOc1cccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)c1
InChIInChI=1S/C26H29NO7/c1-6-34-19-9-7-8-18(13-19)24-20(25(28)32-4)15-27(16-21(24)26(29)33-5)14-17-10-11-22(30-2)23(12-17)31-3/h7-13,15-16,24H,6,14H2,1-5H3
InChIKeyOMADKODFWLCICM-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.82
Rot. Bonds9

About dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1291096) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1291096
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namedimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOc1cccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)c1
InChIInChI=1S/C26H29NO7/c1-6-34-19-9-7-8-18(13-19)24-20(25(28)32-4)15-27(16-21(24)26(29)33-5)14-17-10-11-22(30-2)23(12-17)31-3/h7-13,15-16,24H,6,14H2,1-5H3
InChIKeyOMADKODFWLCICM-UHFFFAOYSA-N
XLogP3.82
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1289784
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2966059
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 4-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4692682
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 4995225
dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1297774
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
diethyl 1-[(4-chlorophenyl)methyl]-4-(3-hydroxy-4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305599
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
diethyl 4-(3-methoxyphenyl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758718

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1291096) is dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCOc1cccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)c1.
What is the InChIKey of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OMADKODFWLCICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-6-34-19-9-7-8-18(13-19)24-20(25(28)32-4)15-27(16-21(24)26(29)33-5)14-17-10-11-22(30-2)23(12-17)31-3/h7-13,15-16,24H,6,14H2,1-5H3.
What are the key properties of dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1291096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).