(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid

C19H13F4NO5S — CID 151689812

IUPAC(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
SMILESCc1c(Oc2cc(F)cc(CC#N)c2)ccc(S(=O)(=O)C(F)(F)F)c1/C=C/C(=O)O
InChIInChI=1S/C19H13F4NO5S/c1-11-15(2-5-18(25)26)17(30(27,28)19(21,22)23)4-3-16(11)29-14-9-12(6-7-24)8-13(20)10-14/h2-5,8-10H,6H2,1H3,(H,25,26)/b5-2+
InChIKeyRCHZZPIYFCVSKG-GORDUTHDSA-N
MW443.37 g/mol
LogP4.38
Rot. Bonds6

About (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid

(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid (PubChem CID 151689812) has the molecular formula C19H13F4NO5S and a molecular weight of 443.37 g/mol. Its IUPAC name is (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
PubChem CID151689812
Molecular FormulaC19H13F4NO5S
Molecular Weight443.37 g/mol
Exact Mass443.05
IUPAC Name(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid
SMILESCc1c(Oc2cc(F)cc(CC#N)c2)ccc(S(=O)(=O)C(F)(F)F)c1/C=C/C(=O)O
InChIInChI=1S/C19H13F4NO5S/c1-11-15(2-5-18(25)26)17(30(27,28)19(21,22)23)4-3-16(11)29-14-9-12(6-7-24)8-13(20)10-14/h2-5,8-10H,6H2,1H3,(H,25,26)/b5-2+
InChIKeyRCHZZPIYFCVSKG-GORDUTHDSA-N
XLogP4.38
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
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
3-[2-chloro-6-(3,5-difluorophenoxy)phenyl]prop-2-enoic acid
CID 76999902
2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
CID 177084704
(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 106531653
3-[3-[[bis(cyanomethyl)amino]methyl]-5-fluorophenyl]prop-2-enoic acid
CID 79708673
(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 153176692
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
CID 162573243
2-(3-fluoro-4-methylsulfonylphenyl)acetonitrile
CID 84782700

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid (CID 151689812) is (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid is Cc1c(Oc2cc(F)cc(CC#N)c2)ccc(S(=O)(=O)C(F)(F)F)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid?
The InChIKey is RCHZZPIYFCVSKG-GORDUTHDSA-N. The full InChI is InChI=1S/C19H13F4NO5S/c1-11-15(2-5-18(25)26)17(30(27,28)19(21,22)23)4-3-16(11)29-14-9-12(6-7-24)8-13(20)10-14/h2-5,8-10H,6H2,1H3,(H,25,26)/b5-2+.
What are the key properties of (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid has a molecular weight of 443.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(cyanomethyl)-5-fluorophenoxy]-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 151689812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).