triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate

C23H29NO7 — CID 102432516

IUPACtriethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C23H29NO7/c1-7-29-21(25)18-14(4)24(16-10-12-17(28-6)13-11-16)15(5)19(22(26)30-8-2)20(18)23(27)31-9-3/h10-13,20H,7-9H2,1-6H3
InChIKeyLBMVSAOTGWASQB-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.37
Rot. Bonds8

About triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate

triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate (PubChem CID 102432516) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
PubChem CID102432516
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Nametriethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C23H29NO7/c1-7-29-21(25)18-14(4)24(16-10-12-17(28-6)13-11-16)15(5)19(22(26)30-8-2)20(18)23(27)31-9-3/h10-13,20H,7-9H2,1-6H3
InChIKeyLBMVSAOTGWASQB-UHFFFAOYSA-N
XLogP3.37
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 21373629
diethyl 4-(furan-2-yl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 102432514
5-O-ethyl 2-O-methyl 1-(4-methoxyphenyl)-6-methyl-4-(4-methylphenyl)-4H-pyridine-2,5-dicarboxylate
CID 71723285
5-O-ethyl 2-O-methyl 1-(4-bromophenyl)-4-(4-methoxyphenyl)-6-methyl-4H-pyridine-2,5-dicarboxylate
CID 71723433
4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate
CID 2537953
ethyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650259
ethyl (3aR,6aR)-5-(4-methoxyphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7473824
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24503020
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 51522266

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The IUPAC name of triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate (CID 102432516) is triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate.
What is the SMILES notation for triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The canonical SMILES for triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(C)=C(C(=O)OCC)C1C(=O)OCC.
What is the InChIKey of triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
The InChIKey is LBMVSAOTGWASQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-7-29-21(25)18-14(4)24(16-10-12-17(28-6)13-11-16)15(5)19(22(26)30-8-2)20(18)23(27)31-9-3/h10-13,20H,7-9H2,1-6H3.
What are the key properties of triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate?
triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 102432516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).