(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

C22H20F3NO4S — CID 11026764

IUPAC(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccc3c(c2)OCCO3)c(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C22H20F3NO4S/c23-22(24,25)17-13-15(2-6-21(27)26-7-9-28-10-8-26)1-5-20(17)31-16-3-4-18-19(14-16)30-12-11-29-18/h1-6,13-14H,7-12H2/b6-2+
InChIKeyWMVBIMANSHYFBJ-QHHAFSJGSA-N
MW451.47 g/mol
LogP4.50
Rot. Bonds4

About (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 11026764) has the molecular formula C22H20F3NO4S and a molecular weight of 451.47 g/mol. Its IUPAC name is (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID11026764
Molecular FormulaC22H20F3NO4S
Molecular Weight451.47 g/mol
Exact Mass451.11
IUPAC Name(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Sc2ccc3c(c2)OCCO3)c(C(F)(F)F)c1)N1CCOCC1
InChIInChI=1S/C22H20F3NO4S/c23-22(24,25)17-13-15(2-6-21(27)26-7-9-28-10-8-26)1-5-20(17)31-16-3-4-18-19(14-16)30-12-11-29-18/h1-6,13-14H,7-12H2/b6-2+
InChIKeyWMVBIMANSHYFBJ-QHHAFSJGSA-N
XLogP4.50
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 11049285
1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54436839
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(1,3-benzodioxol-5-ylsulfanyl)-3-chlorophenyl]prop-2-en-1-one
CID 10411233
1-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 103599155
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
3-(4-hydroxy-3-methylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 90998248
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 55587289
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 11026764) is (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is O=C(/C=C/c1ccc(Sc2ccc3c(c2)OCCO3)c(C(F)(F)F)c1)N1CCOCC1.
What is the InChIKey of (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is WMVBIMANSHYFBJ-QHHAFSJGSA-N. The full InChI is InChI=1S/C22H20F3NO4S/c23-22(24,25)17-13-15(2-6-21(27)26-7-9-28-10-8-26)1-5-20(17)31-16-3-4-18-19(14-16)30-12-11-29-18/h1-6,13-14H,7-12H2/b6-2+.
What are the key properties of (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 451.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 11026764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).