(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one

C22H14F5NOS — CID 102389426

IUPAC(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)Nc1ccccc1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H14F5NOS/c1-12(11-15(29)13-7-3-2-4-8-13)28-14-9-5-6-10-16(14)30-22-20(26)18(24)17(23)19(25)21(22)27/h2-11,28H,1H3/b12-11+
InChIKeyOJADWZYPHCBGLI-VAWYXSNFSA-N
MW435.42 g/mol
LogP6.73
Rot. Bonds6

About (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one

(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one (PubChem CID 102389426) has the molecular formula C22H14F5NOS and a molecular weight of 435.42 g/mol. Its IUPAC name is (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one
PubChem CID102389426
Molecular FormulaC22H14F5NOS
Molecular Weight435.42 g/mol
Exact Mass435.07
IUPAC Name(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)Nc1ccccc1Sc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H14F5NOS/c1-12(11-15(29)13-7-3-2-4-8-13)28-14-9-5-6-10-16(14)30-22-20(26)18(24)17(23)19(25)21(22)27/h2-11,28H,1H3/b12-11+
InChIKeyOJADWZYPHCBGLI-VAWYXSNFSA-N
XLogP6.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
ethane;(Z)-1-phenyl-3-(2-phenylselanylanilino)but-2-en-1-one;(Z)-4-(2-phenylselanylanilino)pent-3-en-2-one
CID 143582101
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
(Z)-3-[2-[2-(2,6-dimethylphenyl)ethyl]anilino]-1-phenylbut-2-en-1-one
CID 71027276
N-[2-(4-fluorophenyl)sulfanylphenyl]acetamide
CID 58015270
(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563
(Z)-3-[(3-hydroxy-2-pyridinyl)amino]-1-phenylbut-2-en-1-one
CID 56970838
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one (CID 102389426) is (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one is C/C(=C\C(=O)c1ccccc1)Nc1ccccc1Sc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one?
The InChIKey is OJADWZYPHCBGLI-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H14F5NOS/c1-12(11-15(29)13-7-3-2-4-8-13)28-14-9-5-6-10-16(14)30-22-20(26)18(24)17(23)19(25)21(22)27/h2-11,28H,1H3/b12-11+.
What are the key properties of (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one?
(E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one has a molecular weight of 435.42 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,3,4,5,6-pentafluorophenyl)sulfanylanilino]-1-phenylbut-2-en-1-one is sourced from PubChem (CID 102389426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).