ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate

C23H20F3NO4 — CID 67075835

IUPACethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(-c2c(F)cc(F)cc2F)c1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H20F3NO4/c1-5-31-23(28)17-11-27-12(2)20(22-18(25)8-14(24)9-19(22)26)21(17)13-6-15(29-3)10-16(7-13)30-4/h6-11H,5H2,1-4H3
InChIKeyXNHSZZMDISSKND-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.34
Rot. Bonds6

About ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate

ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate (PubChem CID 67075835) has the molecular formula C23H20F3NO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate
PubChem CID67075835
Molecular FormulaC23H20F3NO4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Nameethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C)c(-c2c(F)cc(F)cc2F)c1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H20F3NO4/c1-5-31-23(28)17-11-27-12(2)20(22-18(25)8-14(24)9-19(22)26)21(17)13-6-15(29-3)10-16(7-13)30-4/h6-11H,5H2,1-4H3
InChIKeyXNHSZZMDISSKND-UHFFFAOYSA-N
XLogP5.34
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-fluorophenyl)-6-(4-methoxyphenyl)pyridine-3-carboxylate
CID 132851457
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056
ethyl 4-(3,5-dimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 91665556
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
ethyl 8-(3,5-dimethoxyphenyl)quinoxaline-5-carboxylate
CID 66914690
ethyl 4-fluoro-6-iodopyridine-3-carboxylate
CID 131189599
ethyl 2-(chloromethyl)-3-fluoro-5-methoxybenzoate
CID 171019313
ethyl 4-(4-methoxyphenyl)-2,3-dimethylthieno[2,3-b]pyridine-5-carboxylate
CID 140979552
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 102972874
ethyl 5-(2-fluoro-4,6-dimethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401502
ethyl 4-(dimethylamino)-7-fluoro-8-(2,3,5-trifluorophenyl)quinoline-3-carboxylate
CID 156881974

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate (CID 67075835) is ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate is CCOC(=O)c1cnc(C)c(-c2c(F)cc(F)cc2F)c1-c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate?
The InChIKey is XNHSZZMDISSKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4/c1-5-31-23(28)17-11-27-12(2)20(22-18(25)8-14(24)9-19(22)26)21(17)13-6-15(29-3)10-16(7-13)30-4/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate?
ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethoxyphenyl)-6-methyl-5-(2,4,6-trifluorophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 67075835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).