propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate

C77H82N4O12S — CID 167629768

IUPACpropan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C#Cc3ccccc3)cc2)n1.CCSc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.COCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(C(C)OC)cc2)c1
InChIInChI=1S/C23H19NO2.C19H23NO4.C18H21NO4.C17H19NO2S/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;1-12(2)24-19(21)18-11-16(23-5)10-17(20-18)15-8-6-14(7-9-15)13(3)22-4;1-12(2)23-18(20)17-10-15(22-4)9-16(19-17)14-7-5-13(6-8-14)11-21-3;1-4-21-14-10-8-13(9-11-14)15-6-5-7-16(18-15)17(19)20-12(2)3/h3-10,13-17H,1-2H3;6-13H,1-5H3;5-10,12H,11H2,1-4H3;5-12H,4H2,1-3H3
InChIKeyNPVIWAZQUAQUTR-UHFFFAOYSA-N
MW1287.59 g/mol
LogP16.64
Rot. Bonds20

About propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate

propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate (PubChem CID 167629768) has the molecular formula C77H82N4O12S and a molecular weight of 1287.59 g/mol. Its IUPAC name is propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate
PubChem CID167629768
Molecular FormulaC77H82N4O12S
Molecular Weight1287.59 g/mol
Exact Mass1286.56
IUPAC Namepropan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C#Cc3ccccc3)cc2)n1.CCSc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.COCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(C(C)OC)cc2)c1
InChIInChI=1S/C23H19NO2.C19H23NO4.C18H21NO4.C17H19NO2S/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;1-12(2)24-19(21)18-11-16(23-5)10-17(20-18)15-8-6-14(7-9-15)13(3)22-4;1-12(2)23-18(20)17-10-15(22-4)9-16(19-17)14-7-5-13(6-8-14)11-21-3;1-4-21-14-10-8-13(9-11-14)15-6-5-7-16(18-15)17(19)20-12(2)3/h3-10,13-17H,1-2H3;6-13H,1-5H3;5-10,12H,11H2,1-4H3;5-12H,4H2,1-3H3
InChIKeyNPVIWAZQUAQUTR-UHFFFAOYSA-N
XLogP16.64
TPSA193.68 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.59
LogP ≤ 516.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate (CID 167629768) is propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate is CC(C)OC(=O)c1cccc(-c2ccc(C#Cc3ccccc3)cc2)n1.CCSc1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.COCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(C(C)OC)cc2)c1.
What is the InChIKey of propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate?
The InChIKey is NPVIWAZQUAQUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2.C19H23NO4.C18H21NO4.C17H19NO2S/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;1-12(2)24-19(21)18-11-16(23-5)10-17(20-18)15-8-6-14(7-9-15)13(3)22-4;1-12(2)23-18(20)17-10-15(22-4)9-16(19-17)14-7-5-13(6-8-14)11-21-3;1-4-21-14-10-8-13(9-11-14)15-6-5-7-16(18-15)17(19)20-12(2)3/h3-10,13-17H,1-2H3;6-13H,1-5H3;5-10,12H,11H2,1-4H3;5-12H,4H2,1-3H3.
What are the key properties of propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate?
propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1287.59 g/mol, XLogP of 16.64, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-ethylsulfanylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(1-methoxyethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2-phenylethynyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 167629768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).