4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid

C15H12FNO4 — CID 91004082

IUPAC4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1c[nH]c(Cc2cccc(F)c2)c1
InChIInChI=1S/C15H12FNO4/c16-11-3-1-2-9(4-11)5-12-6-10(8-17-12)13(18)7-14(19)15(20)21/h1-4,6,8,17H,5,7H2,(H,20,21)
InChIKeyLTNYZKQKLBVFHC-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.97
Rot. Bonds6

About 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid

4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid (PubChem CID 91004082) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
PubChem CID91004082
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1c[nH]c(Cc2cccc(F)c2)c1
InChIInChI=1S/C15H12FNO4/c16-11-3-1-2-9(4-11)5-12-6-10(8-17-12)13(18)7-14(19)15(20)21/h1-4,6,8,17H,5,7H2,(H,20,21)
InChIKeyLTNYZKQKLBVFHC-UHFFFAOYSA-N
XLogP1.97
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid (CID 91004082) is 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1c[nH]c(Cc2cccc(F)c2)c1.
What is the InChIKey of 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is LTNYZKQKLBVFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-11-3-1-2-9(4-11)5-12-6-10(8-17-12)13(18)7-14(19)15(20)21/h1-4,6,8,17H,5,7H2,(H,20,21).
What are the key properties of 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid?
4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 289.26 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluorophenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 91004082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).