ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate

C112H120N6O17S — CID 167591794

IUPACethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(OCCc2ccccc2)n1.CCCCCCOc1ccc(-c2cccc(C(=O)OC)n2)cc1.CCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCOC(=O)c1cccc(-c2ccc(COC(C)=O)cc2)n1.COc1ccc(C#Cc2ccc(-c3cccc(C(=O)OC(C)C)n3)cc2)cc1.CSc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1
InChIInChI=1S/C24H21NO3.C19H23NO3.C19H23NO2.C17H17NO4.C17H19NO3.C16H17NO2S/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;1-3-4-5-6-14-23-16-12-10-15(11-13-16)17-8-7-9-18(20-17)19(21)22-2;1-4-5-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(2)3;1-3-21-17(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;1-11(2)19-16(18)15-6-4-5-14(17-15)12-7-9-13(20-3)10-8-12/h4-6,9-17H,1-3H3;7-13H,3-6,14H2,1-2H3;6,8-14H,4-5,7H2,1-3H3;4-10H,3,11H2,1-2H3;3-10,13H,11-12H2,1-2H3;4-11H,1-3H3
InChIKeyINMOGICRKJMDIK-UHFFFAOYSA-N
MW1854.28 g/mol
LogP24.17
Rot. Bonds33

About ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate

ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate (PubChem CID 167591794) has the molecular formula C112H120N6O17S and a molecular weight of 1854.28 g/mol. Its IUPAC name is ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate
PubChem CID167591794
Molecular FormulaC112H120N6O17S
Molecular Weight1854.28 g/mol
Exact Mass1852.84
IUPAC Nameethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(OCCc2ccccc2)n1.CCCCCCOc1ccc(-c2cccc(C(=O)OC)n2)cc1.CCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCOC(=O)c1cccc(-c2ccc(COC(C)=O)cc2)n1.COc1ccc(C#Cc2ccc(-c3cccc(C(=O)OC(C)C)n3)cc2)cc1.CSc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1
InChIInChI=1S/C24H21NO3.C19H23NO3.C19H23NO2.C17H17NO4.C17H19NO3.C16H17NO2S/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;1-3-4-5-6-14-23-16-12-10-15(11-13-16)17-8-7-9-18(20-17)19(21)22-2;1-4-5-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(2)3;1-3-21-17(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;1-11(2)19-16(18)15-6-4-5-14(17-15)12-7-9-13(20-3)10-8-12/h4-6,9-17H,1-3H3;7-13H,3-6,14H2,1-2H3;6,8-14H,4-5,7H2,1-3H3;4-10H,3,11H2,1-2H3;3-10,13H,11-12H2,1-2H3;4-11H,1-3H3
InChIKeyINMOGICRKJMDIK-UHFFFAOYSA-N
XLogP24.17
TPSA289.13 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001854.28
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)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;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate (CID 167591794) is ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate is CC(C)OC(=O)c1cccc(OCCc2ccccc2)n1.CCCCCCOc1ccc(-c2cccc(C(=O)OC)n2)cc1.CCCCc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.CCOC(=O)c1cccc(-c2ccc(COC(C)=O)cc2)n1.COc1ccc(C#Cc2ccc(-c3cccc(C(=O)OC(C)C)n3)cc2)cc1.CSc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.
What is the InChIKey of ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate?
The InChIKey is INMOGICRKJMDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3.C19H23NO3.C19H23NO2.C17H17NO4.C17H19NO3.C16H17NO2S/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;1-3-4-5-6-14-23-16-12-10-15(11-13-16)17-8-7-9-18(20-17)19(21)22-2;1-4-5-7-15-10-12-16(13-11-15)17-8-6-9-18(20-17)19(21)22-14(2)3;1-3-21-17(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;1-11(2)19-16(18)15-6-4-5-14(17-15)12-7-9-13(20-3)10-8-12/h4-6,9-17H,1-3H3;7-13H,3-6,14H2,1-2H3;6,8-14H,4-5,7H2,1-3H3;4-10H,3,11H2,1-2H3;3-10,13H,11-12H2,1-2H3;4-11H,1-3H3.
What are the key properties of ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate?
ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate has a molecular weight of 1854.28 g/mol, XLogP of 24.17, 33 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(acetyloxymethyl)phenyl]pyridine-2-carboxylate;methyl 6-(4-hexoxyphenyl)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-methylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 167591794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).