propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C75H87F3N4O12 — CID 167620088

IUPACpropan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C(C)(C)C)cc2)n1.CCCCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCCOc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H25NO3.C19H23NO4.C19H23NO2.C17H16F3NO3/c1-5-6-7-15-8-10-16(11-9-15)18-12-17(23-4)13-19(21-18)20(22)24-14(2)3;1-5-10-23-15-8-6-14(7-9-15)17-11-16(22-4)12-18(20-17)19(21)24-13(2)3;1-13(2)22-18(21)17-8-6-7-16(20-17)14-9-11-15(12-10-14)19(3,4)5;1-10(2)24-16(22)15-9-13(23-3)8-14(21-15)11-4-6-12(7-5-11)17(18,19)20/h8-14H,5-7H2,1-4H3;6-9,11-13H,5,10H2,1-4H3;6-13H,1-5H3;4-10H,1-3H3
InChIKeyMHWUJILYQVWQDX-UHFFFAOYSA-N
MW1293.53 g/mol
LogP17.73
Rot. Bonds21

About propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 167620088) has the molecular formula C75H87F3N4O12 and a molecular weight of 1293.53 g/mol. Its IUPAC name is propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID167620088
Molecular FormulaC75H87F3N4O12
Molecular Weight1293.53 g/mol
Exact Mass1292.63
IUPAC Namepropan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C(C)(C)C)cc2)n1.CCCCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCCOc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H25NO3.C19H23NO4.C19H23NO2.C17H16F3NO3/c1-5-6-7-15-8-10-16(11-9-15)18-12-17(23-4)13-19(21-18)20(22)24-14(2)3;1-5-10-23-15-8-6-14(7-9-15)17-11-16(22-4)12-18(20-17)19(21)24-13(2)3;1-13(2)22-18(21)17-8-6-7-16(20-17)14-9-11-15(12-10-14)19(3,4)5;1-10(2)24-16(22)15-9-13(23-3)8-14(21-15)11-4-6-12(7-5-11)17(18,19)20/h8-14H,5-7H2,1-4H3;6-9,11-13H,5,10H2,1-4H3;6-13H,1-5H3;4-10H,1-3H3
InChIKeyMHWUJILYQVWQDX-UHFFFAOYSA-N
XLogP17.73
TPSA193.68 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.53
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 167620088) is propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CC(C)OC(=O)c1cccc(-c2ccc(C(C)(C)C)cc2)n1.CCCCc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.CCCOc1ccc(-c2cc(OC)cc(C(=O)OC(C)C)n2)cc1.COc1cc(C(=O)OC(C)C)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is MHWUJILYQVWQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3.C19H23NO4.C19H23NO2.C17H16F3NO3/c1-5-6-7-15-8-10-16(11-9-15)18-12-17(23-4)13-19(21-18)20(22)24-14(2)3;1-5-10-23-15-8-6-14(7-9-15)17-11-16(22-4)12-18(20-17)19(21)24-13(2)3;1-13(2)22-18(21)17-8-6-7-16(20-17)14-9-11-15(12-10-14)19(3,4)5;1-10(2)24-16(22)15-9-13(23-3)8-14(21-15)11-4-6-12(7-5-11)17(18,19)20/h8-14H,5-7H2,1-4H3;6-9,11-13H,5,10H2,1-4H3;6-13H,1-5H3;4-10H,1-3H3.
What are the key properties of propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1293.53 g/mol, XLogP of 17.73, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-butylphenyl)-4-methoxypyridine-2-carboxylate;propan-2-yl 6-(4-tert-butylphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-(4-propoxyphenyl)pyridine-2-carboxylate;propan-2-yl 4-methoxy-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 167620088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).