4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane

C22H22Br2F2O6 — CID 163866249

IUPAC4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane
SMILESC.C.O=C(O)/C=C/C(=O)c1ccc(F)c(Br)c1.O=C(O)CCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFO3.C10H6BrFO3.2CH4/c2*11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15;;/h1-2,5H,3-4H2,(H,14,15);1-5H,(H,14,15);2*1H4/b;4-3+;;
InChIKeyPGWOULOEWNSRPV-NXZCPFRHSA-N
MW580.22 g/mol
LogP6.32
Rot. Bonds7

About 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane

4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane (PubChem CID 163866249) has the molecular formula C22H22Br2F2O6 and a molecular weight of 580.22 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane
PubChem CID163866249
Molecular FormulaC22H22Br2F2O6
Molecular Weight580.22 g/mol
Exact Mass577.98
IUPAC Name4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane
SMILESC.C.O=C(O)/C=C/C(=O)c1ccc(F)c(Br)c1.O=C(O)CCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H8BrFO3.C10H6BrFO3.2CH4/c2*11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15;;/h1-2,5H,3-4H2,(H,14,15);1-5H,(H,14,15);2*1H4/b;4-3+;;
InChIKeyPGWOULOEWNSRPV-NXZCPFRHSA-N
XLogP6.32
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.22
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
(E)-3-(3-bromo-4-fluorophenyl)but-2-enoic acid
CID 166092218
3-bromo-4-fluorobenzoyl bromide
CID 3018761
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663
1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione
CID 55130699
1-(3-bromo-4-fluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 114854275

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane (CID 163866249) is 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane is C.C.O=C(O)/C=C/C(=O)c1ccc(F)c(Br)c1.O=C(O)CCC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane?
The InChIKey is PGWOULOEWNSRPV-NXZCPFRHSA-N. The full InChI is InChI=1S/C10H8BrFO3.C10H6BrFO3.2CH4/c2*11-7-5-6(1-2-8(7)12)9(13)3-4-10(14)15;;/h1-2,5H,3-4H2,(H,14,15);1-5H,(H,14,15);2*1H4/b;4-3+;;.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane?
4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane has a molecular weight of 580.22 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-4-oxobutanoic acid;(E)-4-(3-bromo-4-fluorophenyl)-4-oxobut-2-enoic acid;methane is sourced from PubChem (CID 163866249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).