3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide

C20H19F6NO2S — CID 140735342

IUPAC3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
SMILESCC(C)=CCc1cc(C=CC(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc(F)c1O
InChIInChI=1S/C20H19F6NO2S/c1-13(2)3-5-15-11-14(12-18(21)20(15)29)4-10-19(28)27-16-6-8-17(9-7-16)30(22,23,24,25)26/h3-4,6-12,29H,5H2,1-2H3,(H,27,28)
InChIKeyLMRHJMXUEKNUHA-UHFFFAOYSA-N
MW451.43 g/mol
LogP7.35
Rot. Bonds6

About 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide

3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide (PubChem CID 140735342) has the molecular formula C20H19F6NO2S and a molecular weight of 451.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
PubChem CID140735342
Molecular FormulaC20H19F6NO2S
Molecular Weight451.43 g/mol
Exact Mass451.10
IUPAC Name3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
SMILESCC(C)=CCc1cc(C=CC(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc(F)c1O
InChIInChI=1S/C20H19F6NO2S/c1-13(2)3-5-15-11-14(12-18(21)20(15)29)4-10-19(28)27-16-6-8-17(9-7-16)30(22,23,24,25)26/h3-4,6-12,29H,5H2,1-2H3,(H,27,28)
InChIKeyLMRHJMXUEKNUHA-UHFFFAOYSA-N
XLogP7.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoylamino]-3,4,5,6-tetrakis(fluorosulfanyl)phenyl] thiohypofluorite
CID 122483042
[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate
CID 118056202
(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
CID 122500376
N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 72776640
(E)-3-(3,4-difluorophenyl)-N-[4-[(10-oxoanthracen-9-ylidene)methyl]phenyl]prop-2-enamide
CID 155814563
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
(E)-3-(3-amino-4-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 39423072
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344
(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 101244828

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide (CID 140735342) is 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide is CC(C)=CCc1cc(C=CC(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc(F)c1O.
What is the InChIKey of 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
The InChIKey is LMRHJMXUEKNUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6NO2S/c1-13(2)3-5-15-11-14(12-18(21)20(15)29)4-10-19(28)27-16-6-8-17(9-7-16)30(22,23,24,25)26/h3-4,6-12,29H,5H2,1-2H3,(H,27,28).
What are the key properties of 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide?
3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide has a molecular weight of 451.43 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 140735342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).