4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid

C15H11FO5 — CID 91404110

IUPAC4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C15H11FO5/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyPDZPHBYBTBEMQC-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.24
Rot. Bonds6

About 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid

4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid (PubChem CID 91404110) has the molecular formula C15H11FO5 and a molecular weight of 290.25 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
PubChem CID91404110
Molecular FormulaC15H11FO5
Molecular Weight290.25 g/mol
Exact Mass290.06
IUPAC Name4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C15H11FO5/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20)
InChIKeyPDZPHBYBTBEMQC-UHFFFAOYSA-N
XLogP2.24
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.24
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

CID 90986043
CID 90986043
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-(methylamino)propan-1-one
CID 141277071
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxo-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 91188078
4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]-2,4-dioxobutanoic acid
CID 510829
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363481
4-[5-[(4-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363507
4-[5-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 20696845
cyclopropyl N-tert-butyl-N-[3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-oxopropyl]carbamate
CID 174458503
5-[(4-fluorophenyl)methyl]furan-3-carboxylic acid;hydrobromide
CID 69141100
5-[(3-fluorophenyl)methyl]furan-2-carboxylic acid
CID 83641773
3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-(1,2-oxazol-3-yl)propane-1,2-dione
CID 68555967

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid (CID 91404110) is 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is PDZPHBYBTBEMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FO5/c16-10-3-1-9(2-4-10)7-11-5-6-14(21-11)12(17)8-13(18)15(19)20/h1-6H,7-8H2,(H,19,20).
What are the key properties of 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid?
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 290.25 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 91404110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).