4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one

C16H12BrFO2 — CID 4712647

IUPAC4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H12BrFO2/c1-11(19)2-3-12-4-7-14(8-5-12)20-16-9-6-13(17)10-15(16)18/h2-10H,1H3
InChIKeyDGHHKZLDFQEHCR-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.98
Rot. Bonds4

About 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one

4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one (PubChem CID 4712647) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
PubChem CID4712647
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(Oc2ccc(Br)cc2F)cc1
InChIInChI=1S/C16H12BrFO2/c1-11(19)2-3-12-4-7-14(8-5-12)20-16-9-6-13(17)10-15(16)18/h2-10H,1H3
InChIKeyDGHHKZLDFQEHCR-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.98
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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Related Compounds

4-(4-bromo-2-fluorophenoxy)benzaldehyde
CID 15143249
(E)-3-[4-(4-bromo-2-fluorophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81150939
1-[5-(4-bromo-2-fluorophenoxy)-2-pyridinyl]ethanone
CID 83118902
1-[3-(4-bromo-2-fluorophenoxy)phenyl]ethanone
CID 79167211
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
1-[5-bromo-2-(4-fluorophenoxy)phenyl]ethanone
CID 82966681
4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 28876598
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
CID 62946581
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
4-(4-bromo-2-fluorophenoxy)-2-methylaniline
CID 43436412

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one?
The IUPAC name of 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one (CID 4712647) is 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one.
What is the SMILES notation for 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one?
The canonical SMILES for 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one is CC(=O)C=Cc1ccc(Oc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one?
The InChIKey is DGHHKZLDFQEHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c1-11(19)2-3-12-4-7-14(8-5-12)20-16-9-6-13(17)10-15(16)18/h2-10H,1H3.
What are the key properties of 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one?
4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one has a molecular weight of 335.17 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one is sourced from PubChem (CID 4712647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).