3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate

C43H40N2O4 — CID 68916671

IUPAC3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2ccccc2)cc1-c1ccccc1C.CCc1ccc(-c2cc(CC)c(C(=O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H21NO2.C21H19NO2/c1-3-15-10-12-17(13-11-15)19-14-16(4-2)21(22(24)25)23-20(19)18-8-6-5-7-9-18;1-3-24-21(23)20-19(18-12-8-7-9-15(18)2)13-17(14-22-20)16-10-5-4-6-11-16/h5-14H,3-4H2,1-2H3,(H,24,25);4-14H,3H2,1-2H3
InChIKeyULWANWJPNSGUKW-UHFFFAOYSA-N
MW648.80 g/mol
LogP10.14
Rot. Bonds9

About 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate

3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate (PubChem CID 68916671) has the molecular formula C43H40N2O4 and a molecular weight of 648.80 g/mol. Its IUPAC name is 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate.

Molecular Properties

Compound Name3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate
PubChem CID68916671
Molecular FormulaC43H40N2O4
Molecular Weight648.80 g/mol
Exact Mass648.30
IUPAC Name3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2ccccc2)cc1-c1ccccc1C.CCc1ccc(-c2cc(CC)c(C(=O)O)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H21NO2.C21H19NO2/c1-3-15-10-12-17(13-11-15)19-14-16(4-2)21(22(24)25)23-20(19)18-8-6-5-7-9-18;1-3-24-21(23)20-19(18-12-8-7-9-15(18)2)13-17(14-22-20)16-10-5-4-6-11-16/h5-14H,3-4H2,1-2H3,(H,24,25);4-14H,3H2,1-2H3
InChIKeyULWANWJPNSGUKW-UHFFFAOYSA-N
XLogP10.14
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate?
The IUPAC name of 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate (CID 68916671) is 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate.
What is the SMILES notation for 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate?
The canonical SMILES for 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate is CCOC(=O)c1ncc(-c2ccccc2)cc1-c1ccccc1C.CCc1ccc(-c2cc(CC)c(C(=O)O)nc2-c2ccccc2)cc1.
What is the InChIKey of 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate?
The InChIKey is ULWANWJPNSGUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2.C21H19NO2/c1-3-15-10-12-17(13-11-15)19-14-16(4-2)21(22(24)25)23-20(19)18-8-6-5-7-9-18;1-3-24-21(23)20-19(18-12-8-7-9-15(18)2)13-17(14-22-20)16-10-5-4-6-11-16/h5-14H,3-4H2,1-2H3,(H,24,25);4-14H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate?
3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate has a molecular weight of 648.80 g/mol, XLogP of 10.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylic acid;ethyl 3-(2-methylphenyl)-5-phenylpyridine-2-carboxylate is sourced from PubChem (CID 68916671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).