4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione

C16H11FO2 — CID 71861127

IUPAC4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione
SMILESO=C(C=Cc1ccccc1F)C(=O)c1ccccc1
InChIInChI=1S/C16H11FO2/c17-14-9-5-4-6-12(14)10-11-15(18)16(19)13-7-2-1-3-8-13/h1-11H
InChIKeyRCHVBQGHQIYYOC-UHFFFAOYSA-N
MW254.26 g/mol
LogP3.29
Rot. Bonds4

About 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione

4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione (PubChem CID 71861127) has the molecular formula C16H11FO2 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione.

Molecular Properties

Compound Name4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione
PubChem CID71861127
Molecular FormulaC16H11FO2
Molecular Weight254.26 g/mol
Exact Mass254.07
IUPAC Name4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione
SMILESO=C(C=Cc1ccccc1F)C(=O)c1ccccc1
InChIInChI=1S/C16H11FO2/c17-14-9-5-4-6-12(14)10-11-15(18)16(19)13-7-2-1-3-8-13/h1-11H
InChIKeyRCHVBQGHQIYYOC-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1,3-bis(2-fluorophenyl)prop-2-en-1-one
CID 139410586
(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid
CID 103200058
(E)-3-(2-fluorophenyl)prop-2-enehydrazide
CID 43236608
3-(2-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 76872152
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
1-(2-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 84848856
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione?
The IUPAC name of 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione (CID 71861127) is 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione.
What is the SMILES notation for 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione?
The canonical SMILES for 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione is O=C(C=Cc1ccccc1F)C(=O)c1ccccc1.
What is the InChIKey of 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione?
The InChIKey is RCHVBQGHQIYYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO2/c17-14-9-5-4-6-12(14)10-11-15(18)16(19)13-7-2-1-3-8-13/h1-11H.
What are the key properties of 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione?
4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione has a molecular weight of 254.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-1-phenylbut-3-ene-1,2-dione is sourced from PubChem (CID 71861127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).