methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H28F4O7S — CID 121364322

IUPACmethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C25H28F4O7S/c1-13-9-10-18(36-37(31,32)25(27,28)29)20(19(13)22(23(30)33-6)35-24(3,4)5)16-12-17(26)21-15(14(16)2)8-7-11-34-21/h9-10,12,22H,7-8,11H2,1-6H3
InChIKeyMMJKVZZBNZVVEL-UHFFFAOYSA-N
MW548.55 g/mol
LogP5.69
Rot. Bonds6

About methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 121364322) has the molecular formula C25H28F4O7S and a molecular weight of 548.55 g/mol. Its IUPAC name is methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID121364322
Molecular FormulaC25H28F4O7S
Molecular Weight548.55 g/mol
Exact Mass548.15
IUPAC Namemethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C25H28F4O7S/c1-13-9-10-18(36-37(31,32)25(27,28)29)20(19(13)22(23(30)33-6)35-24(3,4)5)16-12-17(26)21-15(14(16)2)8-7-11-34-21/h9-10,12,22H,7-8,11H2,1-6H3
InChIKeyMMJKVZZBNZVVEL-UHFFFAOYSA-N
XLogP5.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 121364322) is methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1-c1cc(F)c2c(c1C)CCCO2.
What is the InChIKey of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MMJKVZZBNZVVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4O7S/c1-13-9-10-18(36-37(31,32)25(27,28)29)20(19(13)22(23(30)33-6)35-24(3,4)5)16-12-17(26)21-15(14(16)2)8-7-11-34-21/h9-10,12,22H,7-8,11H2,1-6H3.
What are the key properties of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 548.55 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 121364322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).