methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate

C35H35F5N2O8S — CID 167634723

About methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate

methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate (PubChem CID 167634723) has the molecular formula C35H35F5N2O8S and a molecular weight of 738.73 g/mol. Its IUPAC name is methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate
• PubChem CID: 167634723
• Molecular Formula: C35H35F5N2O8S
• Molecular Weight: 738.73 g/mol
• Exact Mass: 738.20
• IUPAC Name: methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate
• SMILES: COC(=O)Cc1c(-c2cc[nH]c(=O)c2)cc(F)cc1C(C)C.COC(=O)Cc1c(-c2ccnc(OS(=O)(=O)C(F)(F)F)c2)cc(F)cc1C(C)C
• InChI: InChI=1S/C18H17F4NO5S.C17H18FNO3/c1-10(2)13-7-12(19)8-14(15(13)9-17(24)27-3)11-4-5-23-16(6-11)28-29(25,26)18(20,21)22;1-10(2)13-7-12(18)8-14(15(13)9-17(21)22-3)11-4-5-19-16(20)6-11/h4-8,10H,9H2,1-3H3;4-8,10H,9H2,1-3H3,(H,19,20)
• InChIKey: OHRRGMRSYIZJPB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 141.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.73
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate (CID 167634723) is methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate is COC(=O)Cc1c(-c2cc[nH]c(=O)c2)cc(F)cc1C(C)C.COC(=O)Cc1c(-c2ccnc(OS(=O)(=O)C(F)(F)F)c2)cc(F)cc1C(C)C.

What is the InChIKey of methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate?

The InChIKey is OHRRGMRSYIZJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO5S.C17H18FNO3/c1-10(2)13-7-12(19)8-14(15(13)9-17(24)27-3)11-4-5-23-16(6-11)28-29(25,26)18(20,21)22;1-10(2)13-7-12(18)8-14(15(13)9-17(21)22-3)11-4-5-19-16(20)6-11/h4-8,10H,9H2,1-3H3;4-8,10H,9H2,1-3H3,(H,19,20).

What are the key properties of methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate?

methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate has a molecular weight of 738.73 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-fluoro-2-(2-oxo-1H-pyridin-4-yl)-6-propan-2-ylphenyl]acetate;methyl 2-[4-fluoro-2-propan-2-yl-6-[2-(trifluoromethylsulfonyloxy)-4-pyridinyl]phenyl]acetate is sourced from PubChem (CID 167634723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).