(E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

C13H7BrClFOS — CID 7946976

IUPAC(E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H7BrClFOS/c14-9-3-1-8(10(16)7-9)2-4-11(17)12-5-6-13(15)18-12/h1-7H/b4-2+
InChIKeyGALGZIULCZDENJ-DUXPYHPUSA-N
MW345.62 g/mol
LogP5.20
Rot. Bonds3

About (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one

(E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 7946976) has the molecular formula C13H7BrClFOS and a molecular weight of 345.62 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID7946976
Molecular FormulaC13H7BrClFOS
Molecular Weight345.62 g/mol
Exact Mass343.91
IUPAC Name(E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H7BrClFOS/c14-9-3-1-8(10(16)7-9)2-4-11(17)12-5-6-13(15)18-12/h1-7H/b4-2+
InChIKeyGALGZIULCZDENJ-DUXPYHPUSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one (CID 7946976) is (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1F)c1ccc(Cl)s1.
What is the InChIKey of (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is GALGZIULCZDENJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H7BrClFOS/c14-9-3-1-8(10(16)7-9)2-4-11(17)12-5-6-13(15)18-12/h1-7H/b4-2+.
What are the key properties of (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one?
(E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 345.62 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluorophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 7946976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).