but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate

C103H99N5O13 — CID 167697394

About but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate

but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate (PubChem CID 167697394) has the molecular formula C103H99N5O13 and a molecular weight of 1614.95 g/mol. Its IUPAC name is but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate
• PubChem CID: 167697394
• Molecular Formula: C103H99N5O13
• Molecular Weight: 1614.95 g/mol
• Exact Mass: 1613.72
• IUPAC Name: but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate
• SMILES: C#CC(C)OC(=O)c1cccc(-c2ccc(CCC)cc2)n1.CC(C)OC(=O)c1cccc(/C=C/c2ccccc2)n1.CCOc1ccc(-c2cccc(C(=O)OC(C)c3ccccc3)n2)cc1.CCOc1ccc(-c2cccc(C(=O)OC/C=C/c3ccccc3)n2)cc1.CCOc1ccc(-c2cccc(C(=O)OCCc3ccccc3)n2)cc1
• InChI: InChI=1S/C23H21NO3.2C22H21NO3.C19H19NO2.C17H17NO2/c1-2-26-20-15-13-19(14-16-20)21-11-6-12-22(24-21)23(25)27-17-7-10-18-8-4-3-5-9-18;1-3-25-19-14-12-18(13-15-19)20-10-7-11-21(23-20)22(24)26-16(2)17-8-5-4-6-9-17;1-2-25-19-13-11-18(12-14-19)20-9-6-10-21(23-20)22(24)26-16-15-17-7-4-3-5-8-17;1-4-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(3)5-2;1-13(2)20-17(19)16-10-6-9-15(18-16)12-11-14-7-4-3-5-8-14/h3-16H,2,17H2,1H3;4-16H,3H2,1-2H3;3-14H,2,15-16H2,1H3;2,6,8-14H,4,7H2,1,3H3;3-13H,1-2H3/b10-7+;;;;12-11+
• InChIKey: XWDFBDJEHFSZHD-MDLBYLKZSA-N
• XLogP: 22.33
• TPSA: 223.64 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.95
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate?

The IUPAC name of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate (CID 167697394) is but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate.

What is the SMILES notation for but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate?

The canonical SMILES for but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate is C#CC(C)OC(=O)c1cccc(-c2ccc(CCC)cc2)n1.CC(C)OC(=O)c1cccc(/C=C/c2ccccc2)n1.CCOc1ccc(-c2cccc(C(=O)OC(C)c3ccccc3)n2)cc1.CCOc1ccc(-c2cccc(C(=O)OC/C=C/c3ccccc3)n2)cc1.CCOc1ccc(-c2cccc(C(=O)OCCc3ccccc3)n2)cc1.

What is the InChIKey of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate?

The InChIKey is XWDFBDJEHFSZHD-MDLBYLKZSA-N. The full InChI is InChI=1S/C23H21NO3.2C22H21NO3.C19H19NO2.C17H17NO2/c1-2-26-20-15-13-19(14-16-20)21-11-6-12-22(24-21)23(25)27-17-7-10-18-8-4-3-5-9-18;1-3-25-19-14-12-18(13-15-19)20-10-7-11-21(23-20)22(24)26-16(2)17-8-5-4-6-9-17;1-2-25-19-13-11-18(12-14-19)20-9-6-10-21(23-20)22(24)26-16-15-17-7-4-3-5-8-17;1-4-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(3)5-2;1-13(2)20-17(19)16-10-6-9-15(18-16)12-11-14-7-4-3-5-8-14/h3-16H,2,17H2,1H3;4-16H,3H2,1-2H3;3-14H,2,15-16H2,1H3;2,6,8-14H,4,7H2,1,3H3;3-13H,1-2H3/b10-7+;;;;12-11+.

What are the key properties of but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate?

but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate has a molecular weight of 1614.95 g/mol, XLogP of 22.33, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate is sourced from PubChem (CID 167697394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).