4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid

C17H16FNO4 — CID 510812

IUPAC4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccn1CCCc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4/c18-13-7-5-12(6-8-13)3-1-9-19-10-2-4-14(19)15(20)11-16(21)17(22)23/h2,4-8,10H,1,3,9,11H2,(H,22,23)
InChIKeyAAGSYZCUFFFWJO-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.49
Rot. Bonds8

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

4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid (PubChem CID 510812) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
PubChem CID510812
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cccn1CCCc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4/c18-13-7-5-12(6-8-13)3-1-9-19-10-2-4-14(19)15(20)11-16(21)17(22)23/h2,4-8,10H,1,3,9,11H2,(H,22,23)
InChIKeyAAGSYZCUFFFWJO-UHFFFAOYSA-N
XLogP2.49
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid (CID 510812) is 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cccn1CCCc1ccc(F)cc1.
What is the InChIKey of 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
The InChIKey is AAGSYZCUFFFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c18-13-7-5-12(6-8-13)3-1-9-19-10-2-4-14(19)15(20)11-16(21)17(22)23/h2,4-8,10H,1,3,9,11H2,(H,22,23).
What are the key properties of 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid?
4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid has a molecular weight of 317.32 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(4-fluorophenyl)propyl]pyrrol-2-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 510812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).