but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate

C122H135N7O14 — CID 167576163

IUPACbut-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate
SMILESC#CC(C)OC(=O)c1cccc(-c2ccc(CCC)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(CCc3ccccc3)cc2)n1.CCCCCCOc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCCCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCCc1ccc(-c2cccc(C(=O)OCC)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C23H23NO2.C21H20N2O3.C21H27NO3.C21H27NO2.C19H19NO2.C17H19NO2/c1-17(2)26-23(25)22-10-6-9-21(24-22)20-15-13-19(14-16-20)12-11-18-7-4-3-5-8-18;1-14(2)26-21(24)20-12-18(25-3)11-19(23-20)16-8-6-15(7-9-16)17-5-4-10-22-13-17;1-4-5-6-7-15-24-18-13-11-17(12-14-18)19-9-8-10-20(22-19)21(23)25-16(2)3;1-4-5-6-7-9-17-12-14-18(15-13-17)19-10-8-11-20(22-19)21(23)24-16(2)3;1-4-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(3)5-2;1-3-6-13-9-11-14(12-10-13)15-7-5-8-16(18-15)17(19)20-4-2/h3-10,13-17H,11-12H2,1-2H3;4-14H,1-3H3;8-14,16H,4-7,15H2,1-3H3;8,10-16H,4-7,9H2,1-3H3;2,6,8-14H,4,7H2,1,3H3;5,7-12H,3-4,6H2,1-2H3
InChIKeyGOFOBAPUJXJRAT-UHFFFAOYSA-N
MW1923.46 g/mol
LogP27.95
Rot. Bonds38

About but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate

but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate (PubChem CID 167576163) has the molecular formula C122H135N7O14 and a molecular weight of 1923.46 g/mol. Its IUPAC name is but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate
PubChem CID167576163
Molecular FormulaC122H135N7O14
Molecular Weight1923.46 g/mol
Exact Mass1922.01
IUPAC Namebut-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate
SMILESC#CC(C)OC(=O)c1cccc(-c2ccc(CCC)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(CCc3ccccc3)cc2)n1.CCCCCCOc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCCCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCCc1ccc(-c2cccc(C(=O)OCC)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(-c3cccnc3)cc2)c1
InChIInChI=1S/C23H23NO2.C21H20N2O3.C21H27NO3.C21H27NO2.C19H19NO2.C17H19NO2/c1-17(2)26-23(25)22-10-6-9-21(24-22)20-15-13-19(14-16-20)12-11-18-7-4-3-5-8-18;1-14(2)26-21(24)20-12-18(25-3)11-19(23-20)16-8-6-15(7-9-16)17-5-4-10-22-13-17;1-4-5-6-7-15-24-18-13-11-17(12-14-18)19-9-8-10-20(22-19)21(23)25-16(2)3;1-4-5-6-7-9-17-12-14-18(15-13-17)19-10-8-11-20(22-19)21(23)24-16(2)3;1-4-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(3)5-2;1-3-6-13-9-11-14(12-10-13)15-7-5-8-16(18-15)17(19)20-4-2/h3-10,13-17H,11-12H2,1-2H3;4-14H,1-3H3;8-14,16H,4-7,15H2,1-3H3;8,10-16H,4-7,9H2,1-3H3;2,6,8-14H,4,7H2,1,3H3;5,7-12H,3-4,6H2,1-2H3
InChIKeyGOFOBAPUJXJRAT-UHFFFAOYSA-N
XLogP27.95
TPSA266.49 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001923.46
LogP ≤ 527.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate (CID 167576163) is but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate is C#CC(C)OC(=O)c1cccc(-c2ccc(CCC)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(CCc3ccccc3)cc2)n1.CCCCCCOc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCCCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCCc1ccc(-c2cccc(C(=O)OCC)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(-c3cccnc3)cc2)c1.
What is the InChIKey of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is GOFOBAPUJXJRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2.C21H20N2O3.C21H27NO3.C21H27NO2.C19H19NO2.C17H19NO2/c1-17(2)26-23(25)22-10-6-9-21(24-22)20-15-13-19(14-16-20)12-11-18-7-4-3-5-8-18;1-14(2)26-21(24)20-12-18(25-3)11-19(23-20)16-8-6-15(7-9-16)17-5-4-10-22-13-17;1-4-5-6-7-15-24-18-13-11-17(12-14-18)19-9-8-10-20(22-19)21(23)25-16(2)3;1-4-5-6-7-9-17-12-14-18(15-13-17)19-10-8-11-20(22-19)21(23)24-16(2)3;1-4-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(3)5-2;1-3-6-13-9-11-14(12-10-13)15-7-5-8-16(18-15)17(19)20-4-2/h3-10,13-17H,11-12H2,1-2H3;4-14H,1-3H3;8-14,16H,4-7,15H2,1-3H3;8,10-16H,4-7,9H2,1-3H3;2,6,8-14H,4,7H2,1,3H3;5,7-12H,3-4,6H2,1-2H3.
What are the key properties of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate?
but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1923.46 g/mol, XLogP of 27.95, 38 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;ethyl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-hexylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-pyridin-3-ylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 167576163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).