fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione

C22H22F2O6 — CID 158005228

IUPACfluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione
SMILESFc1ccccc1.O=C(O)CCCC(=O)c1ccc(F)cc1.O=C1CCCC(=O)O1
InChIInChI=1S/C11H11FO3.C6H5F.C5H6O3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15;7-6-4-2-1-3-5-6;6-4-2-1-3-5(7)8-4/h4-7H,1-3H2,(H,14,15);1-5H;1-3H2
InChIKeyFEFDHJQDSHQVMP-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.33
Rot. Bonds5

About fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione

fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione (PubChem CID 158005228) has the molecular formula C22H22F2O6 and a molecular weight of 420.41 g/mol. Its IUPAC name is fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione.

Molecular Properties

Compound Namefluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione
PubChem CID158005228
Molecular FormulaC22H22F2O6
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Namefluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione
SMILESFc1ccccc1.O=C(O)CCCC(=O)c1ccc(F)cc1.O=C1CCCC(=O)O1
InChIInChI=1S/C11H11FO3.C6H5F.C5H6O3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15;7-6-4-2-1-3-5-6;6-4-2-1-3-5(7)8-4/h4-7H,1-3H2,(H,14,15);1-5H;1-3H2
InChIKeyFEFDHJQDSHQVMP-UHFFFAOYSA-N
XLogP4.33
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane
CID 160989507
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
1-(4-fluorophenyl)-4-piperidin-1-ium-1-ylbutan-1-one chloride
CID 14640
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
1-(4-fluorophenyl)-5-hydroxypentan-1-one
CID 58518916
N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 97016841
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;2,2-diphenylpropanoic acid;5-(4-fluorophenyl)-5-oxopentanoic acid
CID 175334181
dichloromethane;1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentane-1,5-dione
CID 174975371
5-oxo-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)pentanoic acid
CID 152621685
1-(4-fluorophenyl)-4-(1-phenylethoxy)butan-1-one
CID 62030414
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362286

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione?
The IUPAC name of fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione (CID 158005228) is fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione.
What is the SMILES notation for fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione?
The canonical SMILES for fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione is Fc1ccccc1.O=C(O)CCCC(=O)c1ccc(F)cc1.O=C1CCCC(=O)O1.
What is the InChIKey of fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione?
The InChIKey is FEFDHJQDSHQVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3.C6H5F.C5H6O3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15;7-6-4-2-1-3-5-6;6-4-2-1-3-5(7)8-4/h4-7H,1-3H2,(H,14,15);1-5H;1-3H2.
What are the key properties of fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione?
fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione has a molecular weight of 420.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;5-(4-fluorophenyl)-5-oxopentanoic acid;oxane-2,6-dione is sourced from PubChem (CID 158005228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).