methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate

C19H13F4NO5S — CID 123401438

IUPACmethyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C
InChIInChI=1S/C19H13F4NO5S/c1-11-15(3-6-18(25)28-2)17(30(26,27)19(21,22)23)5-4-16(11)29-14-8-12(10-24)7-13(20)9-14/h3-9H,1-2H3
InChIKeyPQLIJTATPNVDOH-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.28
Rot. Bonds5

About methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate

methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate (PubChem CID 123401438) has the molecular formula C19H13F4NO5S and a molecular weight of 443.37 g/mol. Its IUPAC name is methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
PubChem CID123401438
Molecular FormulaC19H13F4NO5S
Molecular Weight443.37 g/mol
Exact Mass443.05
IUPAC Namemethyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C
InChIInChI=1S/C19H13F4NO5S/c1-11-15(3-6-18(25)28-2)17(30(26,27)19(21,22)23)5-4-16(11)29-14-8-12(10-24)7-13(20)9-14/h3-9H,1-2H3
InChIKeyPQLIJTATPNVDOH-UHFFFAOYSA-N
XLogP4.28
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197
3-fluoro-5-[2-methyl-3-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 123378034
3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 146258415
(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
CID 151689812
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 150657725
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
tert-butyl N-[(1S,3R)-7-(3-cyano-5-fluorophenoxy)-3-hydroxy-4-(trifluoromethylsulfonimidoyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 139494182

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate (CID 123401438) is methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate is COC(=O)C=Cc1c(S(=O)(=O)C(F)(F)F)ccc(Oc2cc(F)cc(C#N)c2)c1C.
What is the InChIKey of methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is PQLIJTATPNVDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4NO5S/c1-11-15(3-6-18(25)28-2)17(30(26,27)19(21,22)23)5-4-16(11)29-14-8-12(10-24)7-13(20)9-14/h3-9H,1-2H3.
What are the key properties of methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate?
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 443.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 123401438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).