but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate

C95H107N5O14 — CID 167541030

IUPACbut-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate
SMILESC#CC(C)OC(=O)c1cc(OC)cc(-c2ccc(CCC)cc2)n1.C#CCC(C)OC(=O)c1cccc(-c2ccc(OCC)cc2)n1.CCC(C)c1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1
InChIInChI=1S/C20H25NO3.C20H21NO3.C19H23NO3.C19H19NO3.C17H19NO2/c1-6-14(4)15-7-9-16(10-8-15)18-11-17(23-5)12-19(21-18)20(22)24-13(2)3;1-5-7-15-8-10-16(11-9-15)18-12-17(23-4)13-19(21-18)20(22)24-14(3)6-2;1-5-6-14-7-9-15(10-8-14)17-11-16(22-4)12-18(20-17)19(21)23-13(2)3;1-4-7-14(3)23-19(21)18-9-6-8-17(20-18)15-10-12-16(13-11-15)22-5-2;1-4-13-8-10-14(11-9-13)15-6-5-7-16(18-15)17(19)20-12(2)3/h7-14H,6H2,1-5H3;2,8-14H,5,7H2,1,3-4H3;7-13H,5-6H2,1-4H3;1,6,8-14H,5,7H2,2-3H3;5-12H,4H2,1-3H3
InChIKeyBERPBEYKCXOUEE-UHFFFAOYSA-N
MW1542.92 g/mol
LogP20.59
Rot. Bonds28

About but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate

but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate (PubChem CID 167541030) has the molecular formula C95H107N5O14 and a molecular weight of 1542.92 g/mol. Its IUPAC name is but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebut-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate
PubChem CID167541030
Molecular FormulaC95H107N5O14
Molecular Weight1542.92 g/mol
Exact Mass1541.78
IUPAC Namebut-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate
SMILESC#CC(C)OC(=O)c1cc(OC)cc(-c2ccc(CCC)cc2)n1.C#CCC(C)OC(=O)c1cccc(-c2ccc(OCC)cc2)n1.CCC(C)c1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1
InChIInChI=1S/C20H25NO3.C20H21NO3.C19H23NO3.C19H19NO3.C17H19NO2/c1-6-14(4)15-7-9-16(10-8-15)18-11-17(23-5)12-19(21-18)20(22)24-13(2)3;1-5-7-15-8-10-16(11-9-15)18-12-17(23-4)13-19(21-18)20(22)24-14(3)6-2;1-5-6-14-7-9-15(10-8-14)17-11-16(22-4)12-18(20-17)19(21)23-13(2)3;1-4-7-14(3)23-19(21)18-9-6-8-17(20-18)15-10-12-16(13-11-15)22-5-2;1-4-13-8-10-14(11-9-13)15-6-5-7-16(18-15)17(19)20-12(2)3/h7-14H,6H2,1-5H3;2,8-14H,5,7H2,1,3-4H3;7-13H,5-6H2,1-4H3;1,6,8-14H,5,7H2,2-3H3;5-12H,4H2,1-3H3
InChIKeyBERPBEYKCXOUEE-UHFFFAOYSA-N
XLogP20.59
TPSA232.87 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.92
LogP ≤ 520.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate?
The IUPAC name of but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate (CID 167541030) is but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate?
The canonical SMILES for but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate is C#CC(C)OC(=O)c1cc(OC)cc(-c2ccc(CCC)cc2)n1.C#CCC(C)OC(=O)c1cccc(-c2ccc(OCC)cc2)n1.CCC(C)c1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.
What is the InChIKey of but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate?
The InChIKey is BERPBEYKCXOUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.C20H21NO3.C19H23NO3.C19H19NO3.C17H19NO2/c1-6-14(4)15-7-9-16(10-8-15)18-11-17(23-5)12-19(21-18)20(22)24-13(2)3;1-5-7-15-8-10-16(11-9-15)18-12-17(23-4)13-19(21-18)20(22)24-14(3)6-2;1-5-6-14-7-9-15(10-8-14)17-11-16(22-4)12-18(20-17)19(21)23-13(2)3;1-4-7-14(3)23-19(21)18-9-6-8-17(20-18)15-10-12-16(13-11-15)22-5-2;1-4-13-8-10-14(11-9-13)15-6-5-7-16(18-15)17(19)20-12(2)3/h7-14H,6H2,1-5H3;2,8-14H,5,7H2,1,3-4H3;7-13H,5-6H2,1-4H3;1,6,8-14H,5,7H2,2-3H3;5-12H,4H2,1-3H3.
What are the key properties of but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate?
but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate has a molecular weight of 1542.92 g/mol, XLogP of 20.59, 28 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate;pent-4-yn-2-yl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-butan-2-ylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-ethylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 167541030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).