methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate

C34H32F4O10S — CID 158327583

IUPACmethyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCOCC2)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCOCC2)c1
InChIInChI=1S/C20H19FO4.C14H13F3O6S/c1-23-15-4-6-19(21)18(12-15)16-5-3-14(20(22)24-2)11-17(16)13-7-9-25-10-8-13;1-21-13(18)10-2-3-12(23-24(19,20)14(15,16)17)11(8-10)9-4-6-22-7-5-9/h3-7,11-12H,8-10H2,1-2H3;2-4,8H,5-7H2,1H3
InChIKeyGPPFPZBYCDWOKX-UHFFFAOYSA-N
MW708.68 g/mol
LogP6.60
Rot. Bonds8

About methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 158327583) has the molecular formula C34H32F4O10S and a molecular weight of 708.68 g/mol. Its IUPAC name is methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID158327583
Molecular FormulaC34H32F4O10S
Molecular Weight708.68 g/mol
Exact Mass708.17
IUPAC Namemethyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCOCC2)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCOCC2)c1
InChIInChI=1S/C20H19FO4.C14H13F3O6S/c1-23-15-4-6-19(21)18(12-15)16-5-3-14(20(22)24-2)11-17(16)13-7-9-25-10-8-13;1-21-13(18)10-2-3-12(23-24(19,20)14(15,16)17)11(8-10)9-4-6-22-7-5-9/h3-7,11-12H,8-10H2,1-2H3;2-4,8H,5-7H2,1H3
InChIKeyGPPFPZBYCDWOKX-UHFFFAOYSA-N
XLogP6.60
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 158327583) is methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(-c2cc(OC)ccc2F)c(C2=CCOCC2)c1.COC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)c(C2=CCOCC2)c1.
What is the InChIKey of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is GPPFPZBYCDWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4.C14H13F3O6S/c1-23-15-4-6-19(21)18(12-15)16-5-3-14(20(22)24-2)11-17(16)13-7-9-25-10-8-13;1-21-13(18)10-2-3-12(23-24(19,20)14(15,16)17)11(8-10)9-4-6-22-7-5-9/h3-7,11-12H,8-10H2,1-2H3;2-4,8H,5-7H2,1H3.
What are the key properties of methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 708.68 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(2-fluoro-5-methoxyphenyl)benzoate;methyl 3-(3,6-dihydro-2H-pyran-4-yl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 158327583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).