[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate

C19H12F5NO5S5 — CID 122482995

IUPAC[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=CC(=O)Nc2c(SF)c(SF)c(SF)c(SF)c2SF)cc1OC(C)=O
InChIInChI=1S/C19H12F5NO5S5/c1-8(26)29-11-5-3-10(7-12(11)30-9(2)27)4-6-13(28)25-14-15(31-20)17(33-22)19(35-24)18(34-23)16(14)32-21/h3-7H,1-2H3,(H,25,28)
InChIKeyAKHRSJZLHWFFGE-UHFFFAOYSA-N
MW589.63 g/mol
LogP8.07
Rot. Bonds10

About [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate

[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate (PubChem CID 122482995) has the molecular formula C19H12F5NO5S5 and a molecular weight of 589.63 g/mol. Its IUPAC name is [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate
PubChem CID122482995
Molecular FormulaC19H12F5NO5S5
Molecular Weight589.63 g/mol
Exact Mass588.92
IUPAC Name[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=CC(=O)Nc2c(SF)c(SF)c(SF)c(SF)c2SF)cc1OC(C)=O
InChIInChI=1S/C19H12F5NO5S5/c1-8(26)29-11-5-3-10(7-12(11)30-9(2)27)4-6-13(28)25-14-15(31-20)17(33-22)19(35-24)18(34-23)16(14)32-21/h3-7H,1-2H3,(H,25,28)
InChIKeyAKHRSJZLHWFFGE-UHFFFAOYSA-N
XLogP8.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[2-methoxy-4-[(E)-3-oxo-3-(4-sulfanylanilino)prop-1-enyl]phenyl] acetate
CID 129252363
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
[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
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
ethyl 5-[3-(3,4-diacetyloxyphenyl)prop-2-enoylamino]-1H-pyrazole-4-carboxylate
CID 70434982
methyl 2-[[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]amino]-3-prop-2-enylsulfanylpropanoate
CID 142723173
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 70427218
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate (CID 122482995) is [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(C=CC(=O)Nc2c(SF)c(SF)c(SF)c(SF)c2SF)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate?
The InChIKey is AKHRSJZLHWFFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO5S5/c1-8(26)29-11-5-3-10(7-12(11)30-9(2)27)4-6-13(28)25-14-15(31-20)17(33-22)19(35-24)18(34-23)16(14)32-21/h3-7H,1-2H3,(H,25,28).
What are the key properties of [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate?
[2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate has a molecular weight of 589.63 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[3-oxo-3-[2,3,4,5,6-pentakis(fluorosulfanyl)anilino]prop-1-enyl]phenyl] acetate is sourced from PubChem (CID 122482995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).