cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate

C74H77N5O14S — CID 167540195

IUPACcyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate
SMILESCCOc1ccc(-c2cccc(C(=O)OCC3=CCC=C3)n2)cc1.CCOc1ccc(-c2cccc(C(=O)OCc3cncs3)n2)cc1.COC(=O)c1cc(OC)cc(-c2ccc(OC(C)C)cc2)n1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C20H19NO3.C19H23NO4.C18H16N2O3S.C17H19NO4/c1-2-23-17-12-10-16(11-13-17)18-8-5-9-19(21-18)20(22)24-14-15-6-3-4-7-15;1-12(2)23-15-8-6-14(7-9-15)17-10-16(22-5)11-18(20-17)19(21)24-13(3)4;1-2-22-14-8-6-13(7-9-14)16-4-3-5-17(20-16)18(21)23-11-15-10-19-12-24-15;1-11(2)22-13-7-5-12(6-8-13)15-9-14(20-3)10-16(18-15)17(19)21-4/h3,5-13H,2,4,14H2,1H3;6-13H,1-5H3;3-10,12H,2,11H2,1H3;5-11H,1-4H3
InChIKeyBBSCTWAZJSJLFP-UHFFFAOYSA-N
MW1292.52 g/mol
LogP15.59
Rot. Bonds23

About cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate

cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate (PubChem CID 167540195) has the molecular formula C74H77N5O14S and a molecular weight of 1292.52 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namecyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate
PubChem CID167540195
Molecular FormulaC74H77N5O14S
Molecular Weight1292.52 g/mol
Exact Mass1291.52
IUPAC Namecyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate
SMILESCCOc1ccc(-c2cccc(C(=O)OCC3=CCC=C3)n2)cc1.CCOc1ccc(-c2cccc(C(=O)OCc3cncs3)n2)cc1.COC(=O)c1cc(OC)cc(-c2ccc(OC(C)C)cc2)n1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C20H19NO3.C19H23NO4.C18H16N2O3S.C17H19NO4/c1-2-23-17-12-10-16(11-13-17)18-8-5-9-19(21-18)20(22)24-14-15-6-3-4-7-15;1-12(2)23-15-8-6-14(7-9-15)17-10-16(22-5)11-18(20-17)19(21)24-13(3)4;1-2-22-14-8-6-13(7-9-14)16-4-3-5-17(20-16)18(21)23-11-15-10-19-12-24-15;1-11(2)22-13-7-5-12(6-8-13)15-9-14(20-3)10-16(18-15)17(19)21-4/h3,5-13H,2,4,14H2,1H3;6-13H,1-5H3;3-10,12H,2,11H2,1H3;5-11H,1-4H3
InChIKeyBBSCTWAZJSJLFP-UHFFFAOYSA-N
XLogP15.59
TPSA225.03 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.52
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate (CID 167540195) is cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate is CCOc1ccc(-c2cccc(C(=O)OCC3=CCC=C3)n2)cc1.CCOc1ccc(-c2cccc(C(=O)OCc3cncs3)n2)cc1.COC(=O)c1cc(OC)cc(-c2ccc(OC(C)C)cc2)n1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
The InChIKey is BBSCTWAZJSJLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3.C19H23NO4.C18H16N2O3S.C17H19NO4/c1-2-23-17-12-10-16(11-13-17)18-8-5-9-19(21-18)20(22)24-14-15-6-3-4-7-15;1-12(2)23-15-8-6-14(7-9-15)17-10-16(22-5)11-18(20-17)19(21)24-13(3)4;1-2-22-14-8-6-13(7-9-14)16-4-3-5-17(20-16)18(21)23-11-15-10-19-12-24-15;1-11(2)22-13-7-5-12(6-8-13)15-9-14(20-3)10-16(18-15)17(19)21-4/h3,5-13H,2,4,14H2,1H3;6-13H,1-5H3;3-10,12H,2,11H2,1H3;5-11H,1-4H3.
What are the key properties of cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate?
cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate has a molecular weight of 1292.52 g/mol, XLogP of 15.59, 23 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;methyl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propan-2-yloxyphenyl)pyridine-2-carboxylate;1,3-thiazol-5-ylmethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 167540195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).