ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate

C152H162N8O25S — CID 167631401

IUPACethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate
SMILESCC(C)COc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CC(C)OC(=O)c1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CC(C)OC(=O)c1cccc(-c2ccc(OC(C)C)cc2)n1.CC(C)OC(=O)c1cccc(OCCc2ccccc2)n1.CCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCOC(=O)c1cccc(-c2ccc(COC(C)=O)cc2)n1.CCOc1ccc(-c2cccc(C(=O)OCc3cccs3)n2)cc1.COc1ccc(C#Cc2ccc(-c3cccc(C(=O)OC(C)C)n3)cc2)cc1
InChIInChI=1S/C24H21NO3.C19H21NO4.C19H17NO3S.C19H23NO3.C19H23NO2.C18H21NO3.C17H17NO4.C17H19NO3/c1-17(2)28-24(26)23-6-4-5-22(25-23)20-13-9-18(10-14-20)7-8-19-11-15-21(27-3)16-12-19;1-12(2)23-18(21)15-10-8-14(9-11-15)16-6-5-7-17(20-16)19(22)24-13(3)4;1-2-22-15-10-8-14(9-11-15)17-6-3-7-18(20-17)19(21)23-13-16-5-4-12-24-16;1-13(2)12-22-16-10-8-15(9-11-16)17-6-5-7-18(20-17)19(21)23-14(3)4;1-4-5-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(2)3;1-12(2)21-15-10-8-14(9-11-15)16-6-5-7-17(19-16)18(20)22-13(3)4;1-3-21-17(20)16-6-4-5-15(18-16)14-9-7-13(8-10-14)11-22-12(2)19;1-13(2)21-17(19)15-9-6-10-16(18-15)20-12-11-14-7-4-3-5-8-14/h4-6,9-17H,1-3H3;5-13H,1-4H3;3-12H,2,13H2,1H3;5-11,13-14H,12H2,1-4H3;6,8-14H,4-5,7H2,1-3H3;5-13H,1-4H3;4-10H,3,11H2,1-2H3;3-10,13H,11-12H2,1-2H3
InChIKeyNVVXEXSZHBKFTC-UHFFFAOYSA-N
MW2533.07 g/mol
LogP32.53
Rot. Bonds43

About ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate

ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate (PubChem CID 167631401) has the molecular formula C152H162N8O25S and a molecular weight of 2533.07 g/mol. Its IUPAC name is ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate
PubChem CID167631401
Molecular FormulaC152H162N8O25S
Molecular Weight2533.07 g/mol
Exact Mass2531.14
IUPAC Nameethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate
SMILESCC(C)COc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CC(C)OC(=O)c1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CC(C)OC(=O)c1cccc(-c2ccc(OC(C)C)cc2)n1.CC(C)OC(=O)c1cccc(OCCc2ccccc2)n1.CCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCOC(=O)c1cccc(-c2ccc(COC(C)=O)cc2)n1.CCOc1ccc(-c2cccc(C(=O)OCc3cccs3)n2)cc1.COc1ccc(C#Cc2ccc(-c3cccc(C(=O)OC(C)C)n3)cc2)cc1
InChIInChI=1S/C24H21NO3.C19H21NO4.C19H17NO3S.C19H23NO3.C19H23NO2.C18H21NO3.C17H17NO4.C17H19NO3/c1-17(2)28-24(26)23-6-4-5-22(25-23)20-13-9-18(10-14-20)7-8-19-11-15-21(27-3)16-12-19;1-12(2)23-18(21)15-10-8-14(9-11-15)16-6-5-7-17(20-16)19(22)24-13(3)4;1-2-22-15-10-8-14(9-11-15)17-6-3-7-18(20-17)19(21)23-13-16-5-4-12-24-16;1-13(2)12-22-16-10-8-15(9-11-16)17-6-5-7-18(20-17)19(21)23-14(3)4;1-4-5-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(2)3;1-12(2)21-15-10-8-14(9-11-15)16-6-5-7-17(19-16)18(20)22-13(3)4;1-3-21-17(20)16-6-4-5-15(18-16)14-9-7-13(8-10-14)11-22-12(2)19;1-13(2)21-17(19)15-9-6-10-16(18-15)20-12-11-14-7-4-3-5-8-14/h4-6,9-17H,1-3H3;5-13H,1-4H3;3-12H,2,13H2,1H3;5-11,13-14H,12H2,1-4H3;6,8-14H,4-5,7H2,1-3H3;5-13H,1-4H3;4-10H,3,11H2,1-2H3;3-10,13H,11-12H2,1-2H3
InChIKeyNVVXEXSZHBKFTC-UHFFFAOYSA-N
XLogP32.53
TPSA412.27 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds43
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002533.07
LogP ≤ 532.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate (CID 167631401) is ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate is CC(C)COc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CC(C)OC(=O)c1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CC(C)OC(=O)c1cccc(-c2ccc(OC(C)C)cc2)n1.CC(C)OC(=O)c1cccc(OCCc2ccccc2)n1.CCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCOC(=O)c1cccc(-c2ccc(COC(C)=O)cc2)n1.CCOc1ccc(-c2cccc(C(=O)OCc3cccs3)n2)cc1.COc1ccc(C#Cc2ccc(-c3cccc(C(=O)OC(C)C)n3)cc2)cc1.
What is the InChIKey of ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
The InChIKey is NVVXEXSZHBKFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3.C19H21NO4.C19H17NO3S.C19H23NO3.C19H23NO2.C18H21NO3.C17H17NO4.C17H19NO3/c1-17(2)28-24(26)23-6-4-5-22(25-23)20-13-9-18(10-14-20)7-8-19-11-15-21(27-3)16-12-19;1-12(2)23-18(21)15-10-8-14(9-11-15)16-6-5-7-17(20-16)19(22)24-13(3)4;1-2-22-15-10-8-14(9-11-15)17-6-3-7-18(20-17)19(21)23-13-16-5-4-12-24-16;1-13(2)12-22-16-10-8-15(9-11-16)17-6-5-7-18(20-17)19(21)23-14(3)4;1-4-5-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(2)3;1-12(2)21-15-10-8-14(9-11-15)16-6-5-7-17(19-16)18(20)22-13(3)4;1-3-21-17(20)16-6-4-5-15(18-16)14-9-7-13(8-10-14)11-22-12(2)19;1-13(2)21-17(19)15-9-6-10-16(18-15)20-12-11-14-7-4-3-5-8-14/h4-6,9-17H,1-3H3;5-13H,1-4H3;3-12H,2,13H2,1H3;5-11,13-14H,12H2,1-4H3;6,8-14H,4-5,7H2,1-3H3;5-13H,1-4H3;4-10H,3,11H2,1-2H3;3-10,13H,11-12H2,1-2H3.
What are the key properties of ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate has a molecular weight of 2533.07 g/mol, XLogP of 32.53, 43 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-butylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-methylpropoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxycarbonylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;thiophen-2-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 167631401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).