4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid

C17H12F2O5 — CID 510635

IUPAC4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCc2c(F)cccc2F)c1
InChIInChI=1S/C17H12F2O5/c18-13-5-2-6-14(19)12(13)9-24-11-4-1-3-10(7-11)15(20)8-16(21)17(22)23/h1-7H,8-9H2,(H,22,23)
InChIKeyGXKNJZWPDPPFJA-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.77
Rot. Bonds7

About 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid

4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid (PubChem CID 510635) has the molecular formula C17H12F2O5 and a molecular weight of 334.27 g/mol. Its IUPAC name is 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
PubChem CID510635
Molecular FormulaC17H12F2O5
Molecular Weight334.27 g/mol
Exact Mass334.07
IUPAC Name4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccc(OCc2c(F)cccc2F)c1
InChIInChI=1S/C17H12F2O5/c18-13-5-2-6-14(19)12(13)9-24-11-4-1-3-10(7-11)15(20)8-16(21)17(22)23/h1-7H,8-9H2,(H,22,23)
InChIKeyGXKNJZWPDPPFJA-UHFFFAOYSA-N
XLogP2.77
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-chlorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid
CID 91935361
2,4-dioxo-4-[3-[(2-phenylphenyl)methoxy]phenyl]butanoic acid
CID 510734
4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 510663
2,4-dioxo-4-[3-[(E)-3-phenylprop-2-enoxy]phenyl]butanoic acid
CID 6479000
3-[(2,3,6-trifluorophenyl)methoxy]benzamide
CID 69123710
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553
2,4-dioxo-4-[3-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]butanoic acid
CID 22613104
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785
3-[(2-chloro-6-fluorophenyl)methoxy]-N-(2-methylpropyl)benzamide
CID 13176414
3-[(2-fluorophenyl)methoxy]-N-methylbenzamide
CID 13176420
4-[3-[(2,4-difluorophenyl)methyl]phenyl]-2,4-dioxobutanoic acid
CID 22613056
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid (CID 510635) is 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cccc(OCc2c(F)cccc2F)c1.
What is the InChIKey of 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
The InChIKey is GXKNJZWPDPPFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2O5/c18-13-5-2-6-14(19)12(13)9-24-11-4-1-3-10(7-11)15(20)8-16(21)17(22)23/h1-7H,8-9H2,(H,22,23).
What are the key properties of 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid?
4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid has a molecular weight of 334.27 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,6-difluorophenyl)methoxy]phenyl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).