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

C21H20F4O6S — CID 144768629

IUPACmethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCOC(=O)Cc1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C21H20F4O6S/c1-11-6-7-17(31-32(27,28)21(23,24)25)19(14(11)10-18(26)29-3)15-9-16(22)20-13(12(15)2)5-4-8-30-20/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyGNHRRTAYYQAZIP-UHFFFAOYSA-N
MW476.44 g/mol
LogP4.38
Rot. Bonds5

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

methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 144768629) has the molecular formula C21H20F4O6S and a molecular weight of 476.44 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]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID144768629
Molecular FormulaC21H20F4O6S
Molecular Weight476.44 g/mol
Exact Mass476.09
IUPAC Namemethyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCOC(=O)Cc1c(C)ccc(OS(=O)(=O)C(F)(F)F)c1-c1cc(F)c2c(c1C)CCCO2
InChIInChI=1S/C21H20F4O6S/c1-11-6-7-17(31-32(27,28)21(23,24)25)19(14(11)10-18(26)29-3)15-9-16(22)20-13(12(15)2)5-4-8-30-20/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyGNHRRTAYYQAZIP-UHFFFAOYSA-N
XLogP4.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-(2-methoxy-5-methylbenzoyl)-6,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl]acetic acid
CID 126716513
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(2-methoxy-5-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
CID 134221670
2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;4-methoxy-1,2-dimethylbenzene;2-methylpropan-2-ol
CID 144994313
2-[2-(2-fluoro-3-methoxybenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332707
2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,4,7-trimethyl-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332552
2,2-dimethylbutane;2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-formyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid;2-methylpropan-2-ol
CID 144994347
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid
CID 126627516
2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-bis(trifluoromethyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 129196316
(2S)-2-[2-(5-chloro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656296
2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[(3-fluorophenyl)methyl]-4,7-dimethyl-1,3-dihydroisoindol-5-yl]acetic acid
CID 134332470
methyl 2-[4-(9-fluoro-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-1,6-dimethyl-2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]acetate
CID 123471358

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]acetate?
The IUPAC name of methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 144768629) is methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]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]acetate?
The canonical SMILES for methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate is COC(=O)Cc1c(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]acetate?
The InChIKey is GNHRRTAYYQAZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O6S/c1-11-6-7-17(31-32(27,28)21(23,24)25)19(14(11)10-18(26)29-3)15-9-16(22)20-13(12(15)2)5-4-8-30-20/h6-7,9H,4-5,8,10H2,1-3H3.
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]acetate?
methyl 2-[2-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-6-methyl-3-(trifluoromethylsulfonyloxy)phenyl]acetate has a molecular weight of 476.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]acetate is sourced from PubChem (CID 144768629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).