[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate

C21H18F5NO7S — CID 118056202

IUPAC[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H18F5NO7S/c1-12(28)32-18-10-15(11-19(33-13(2)29)21(18)34-14(3)30)4-9-20(31)27-16-5-7-17(8-6-16)35(22,23,24,25)26/h4-11H,1-3H3,(H,27,31)/b9-4+
InChIKeyUTSOFBFTCALACM-RUDMXATFSA-N
MW523.43 g/mol
LogP5.77
Rot. Bonds7

About [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate

[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate (PubChem CID 118056202) has the molecular formula C21H18F5NO7S and a molecular weight of 523.43 g/mol. Its IUPAC name is [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate
PubChem CID118056202
Molecular FormulaC21H18F5NO7S
Molecular Weight523.43 g/mol
Exact Mass523.07
IUPAC Name[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1cc(/C=C/C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C21H18F5NO7S/c1-12(28)32-18-10-15(11-19(33-13(2)29)21(18)34-14(3)30)4-9-20(31)27-16-5-7-17(8-6-16)35(22,23,24,25)26/h4-11H,1-3H3,(H,27,31)/b9-4+
InChIKeyUTSOFBFTCALACM-RUDMXATFSA-N
XLogP5.77
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(3-methylbut-2-enoxy)-3-(2-methylprop-1-enoxy)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
CID 122500376
[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
(Z)-3-(3,4,5-triacetyloxyphenyl)prop-2-enoic acid
CID 154640312
3-[3-fluoro-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-enamide
CID 140735342
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4549362
[4-[(E)-3-oxo-3-(3,4,5-trimethoxyanilino)prop-1-enyl]phenyl] acetate
CID 90670908
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
[3-acetyloxy-5-[2-(3,4,5-triacetyloxyphenyl)ethenyl]phenyl] acetate
CID 77188815

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate?
The IUPAC name of [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate (CID 118056202) is [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate is CC(=O)Oc1cc(/C=C/C(=O)Nc2ccc(S(F)(F)(F)(F)F)cc2)cc(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate?
The InChIKey is UTSOFBFTCALACM-RUDMXATFSA-N. The full InChI is InChI=1S/C21H18F5NO7S/c1-12(28)32-18-10-15(11-19(33-13(2)29)21(18)34-14(3)30)4-9-20(31)27-16-5-7-17(8-6-16)35(22,23,24,25)26/h4-11H,1-3H3,(H,27,31)/b9-4+.
What are the key properties of [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate?
[2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate has a molecular weight of 523.43 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-5-[(E)-3-oxo-3-[4-(pentafluoro-λ6-sulfanyl)anilino]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 118056202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).