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

C15H11FO4 — CID 169450958

IUPAC(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H11FO4/c16-11-4-2-1-3-9(11)5-7-12(17)10-6-8-13(18)15(20)14(10)19/h1-8,18-20H/b7-5+
InChIKeyIJIDJIJZIUBYDA-FNORWQNLSA-N
MW274.25 g/mol
LogP2.84
Rot. Bonds3

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

(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (PubChem CID 169450958) has the molecular formula C15H11FO4 and a molecular weight of 274.25 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
PubChem CID169450958
Molecular FormulaC15H11FO4
Molecular Weight274.25 g/mol
Exact Mass274.06
IUPAC Name(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1F)c1ccc(O)c(O)c1O
InChIInChI=1S/C15H11FO4/c16-11-4-2-1-3-9(11)5-7-12(17)10-6-8-13(18)15(20)14(10)19/h1-8,18-20H/b7-5+
InChIKeyIJIDJIJZIUBYDA-FNORWQNLSA-N
XLogP2.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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
1-(2-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 84848856
(E)-1-(2,4-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 19562946
N-[3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-4-hydroxyphenyl]acetamide
CID 39735035
(E)-3-pyridin-2-yl-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 170746428
(E)-1-(2,5-dichlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7947579
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
(E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 5281294
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
(E)-3-(2,5-difluorophenyl)-1-(4-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 162436453
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 7967097
3-(2-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 76872152

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one (CID 169450958) is (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1F)c1ccc(O)c(O)c1O.
What is the InChIKey of (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
The InChIKey is IJIDJIJZIUBYDA-FNORWQNLSA-N. The full InChI is InChI=1S/C15H11FO4/c16-11-4-2-1-3-9(11)5-7-12(17)10-6-8-13(18)15(20)14(10)19/h1-8,18-20H/b7-5+.
What are the key properties of (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one?
(E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one has a molecular weight of 274.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 169450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).