(E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one

C23H14F4O3 — CID 20742441

IUPAC(E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C23H14F4O3/c24-22(25)23(26,27)30-21-14-18(11-13-20(21)29-22)19(28)12-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H/b12-8+
InChIKeyHZTXHCHCNXKAMC-XYOKQWHBSA-N
MW414.35 g/mol
LogP6.21
Rot. Bonds4

About (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one

(E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one (PubChem CID 20742441) has the molecular formula C23H14F4O3 and a molecular weight of 414.35 g/mol. Its IUPAC name is (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one
PubChem CID20742441
Molecular FormulaC23H14F4O3
Molecular Weight414.35 g/mol
Exact Mass414.09
IUPAC Name(E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C23H14F4O3/c24-22(25)23(26,27)30-21-14-18(11-13-20(21)29-22)19(28)12-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H/b12-8+
InChIKeyHZTXHCHCNXKAMC-XYOKQWHBSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Benzodioxan-6-yl methyl ketone
CID 76143
Dalosirvat
CID 56837361
1-(4-Benzyloxy-3-methoxy-phenyl)-ethanone
CID 99215
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 3702569
3,4-Bis(benzyloxy)benzaldehyde
CID 79526
Stk163074
CID 1519947
Benzoylbenzo-15-crown-5
CID 3052784
1-(3-Benzyloxy-4-methoxy-phenyl)-ethanone
CID 307190
7-{[4-(Trifluoromethyl)benzyl]oxy}-3,4-dihydronaphthalen-1(2H)-one (4o)
CID 118704653
10-[2-(3,4-dimethoxy-phenyl)-2-oxo-ethylidene]-9(10H)-anthracenone
CID 24815750
6-((4-(Trifluoromethyl)benzyl)oxy)-3,4-dihydronaphthalen-1(2H)-one
CID 90643928
2,2-Dimethylpyrano[3,2-c]xanthen-7-one
CID 493293

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one (CID 20742441) is (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
The InChIKey is HZTXHCHCNXKAMC-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H14F4O3/c24-22(25)23(26,27)30-21-14-18(11-13-20(21)29-22)19(28)12-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H/b12-8+.
What are the key properties of (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one?
(E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one has a molecular weight of 414.35 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-phenylphenyl)-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 20742441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).