dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C28H33NO8 — CID 2966059

IUPACdimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOc1c(OC)cccc1C1C(C(=O)OC)=CN(CCc2ccc(OC)c(OC)c2)C=C1C(=O)OC
InChIInChI=1S/C28H33NO8/c1-7-37-26-19(9-8-10-23(26)33-3)25-20(27(30)35-5)16-29(17-21(25)28(31)36-6)14-13-18-11-12-22(32-2)24(15-18)34-4/h8-12,15-17,25H,7,13-14H2,1-6H3
InChIKeyUITFYYUEHLMBFF-UHFFFAOYSA-N
MW511.57 g/mol
LogP3.87
Rot. Bonds11

About dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2966059) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2966059
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Namedimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOc1c(OC)cccc1C1C(C(=O)OC)=CN(CCc2ccc(OC)c(OC)c2)C=C1C(=O)OC
InChIInChI=1S/C28H33NO8/c1-7-37-26-19(9-8-10-23(26)33-3)25-20(27(30)35-5)16-29(17-21(25)28(31)36-6)14-13-18-11-12-22(32-2)24(15-18)34-4/h8-12,15-17,25H,7,13-14H2,1-6H3
InChIKeyUITFYYUEHLMBFF-UHFFFAOYSA-N
XLogP3.87
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305328
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(3-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1291096
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 5191705
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1297774
dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4H-pyridine-3,5-dicarboxylate
CID 1295689
3-(3,4-dimethoxyphenyl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 43908307
2-(2,6-dimethoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2494853
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethoxyphenoxy)methyl]urea
CID 108877150
3-(3,4-dimethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 38019787

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 2966059) is dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCOc1c(OC)cccc1C1C(C(=O)OC)=CN(CCc2ccc(OC)c(OC)c2)C=C1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is UITFYYUEHLMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO8/c1-7-37-26-19(9-8-10-23(26)33-3)25-20(27(30)35-5)16-29(17-21(25)28(31)36-6)14-13-18-11-12-22(32-2)24(15-18)34-4/h8-12,15-17,25H,7,13-14H2,1-6H3.
What are the key properties of dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 511.57 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2966059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).