4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid

C20H13BrFNO5 — CID 44517728

IUPAC4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H13BrFNO5/c21-12-3-6-16-14(7-12)19(26)15(17(24)8-18(25)20(27)28)10-23(16)9-11-1-4-13(22)5-2-11/h1-7,10H,8-9H2,(H,27,28)
InChIKeySWTCOVTZHCWWLN-UHFFFAOYSA-N
MW446.23 g/mol
LogP3.18
Rot. Bonds6

About 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid

4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid (PubChem CID 44517728) has the molecular formula C20H13BrFNO5 and a molecular weight of 446.23 g/mol. Its IUPAC name is 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid
PubChem CID44517728
Molecular FormulaC20H13BrFNO5
Molecular Weight446.23 g/mol
Exact Mass445.00
IUPAC Name4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIInChI=1S/C20H13BrFNO5/c21-12-3-6-16-14(7-12)19(26)15(17(24)8-18(25)20(27)28)10-23(16)9-11-1-4-13(22)5-2-11/h1-7,10H,8-9H2,(H,27,28)
InChIKeySWTCOVTZHCWWLN-UHFFFAOYSA-N
XLogP3.18
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid (CID 44517728) is 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O.
What is the InChIKey of 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid?
The InChIKey is SWTCOVTZHCWWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFNO5/c21-12-3-6-16-14(7-12)19(26)15(17(24)8-18(25)20(27)28)10-23(16)9-11-1-4-13(22)5-2-11/h1-7,10H,8-9H2,(H,27,28).
What are the key properties of 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid?
4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid has a molecular weight of 446.23 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 44517728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).