(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one

C21H15FO — CID 5388476

IUPAC(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15FO/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15H/b20-15+
InChIKeyJKIKWBGOHFTJEG-HMMYKYKNSA-N
MW302.35 g/mol
LogP5.25
Rot. Bonds4

About (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one

(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one (PubChem CID 5388476) has the molecular formula C21H15FO and a molecular weight of 302.35 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
PubChem CID5388476
Molecular FormulaC21H15FO
Molecular Weight302.35 g/mol
Exact Mass302.11
IUPAC Name(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one
SMILESO=C(/C(=C/c1ccc(F)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15FO/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15H/b20-15+
InChIKeyJKIKWBGOHFTJEG-HMMYKYKNSA-N
XLogP5.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-fluorophenyl)-2-phenylprop-2-enamide
CID 143788197
(E)-3-(4-chlorophenyl)-1,2-diphenylprop-2-en-1-one
CID 5466800
(E)-2,3-bis(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 5378867
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
4-[[[(E)-3-(4-fluorophenyl)-2-phenylprop-2-enoyl]amino]methyl]-N-hydroxybenzamide
CID 25265745
benzoic acid;4-fluorobenzaldehyde
CID 159074063
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2,3-diphenylprop-2-en-1-one
CID 6294212
(Z)-2,3-diphenylprop-2-enoyl chloride
CID 12558834
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
(Z)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
CID 46934100

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one (CID 5388476) is (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one is O=C(/C(=C/c1ccc(F)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one?
The InChIKey is JKIKWBGOHFTJEG-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H15FO/c22-19-13-11-16(12-14-19)15-20(17-7-3-1-4-8-17)21(23)18-9-5-2-6-10-18/h1-15H/b20-15+.
What are the key properties of (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one has a molecular weight of 302.35 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1,2-diphenylprop-2-en-1-one is sourced from PubChem (CID 5388476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).