1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

C16H12FNO4 — CID 53212212

IUPAC1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid
SMILESC1CC2=C(C=C(C(=O)N2C3=CC=C(C=C3)F)C(=O)O)C(=O)C1
InChIInChI=1S/C16H12FNO4/c17-9-4-6-10(7-5-9)18-13-2-1-3-14(19)11(13)8-12(15(18)20)16(21)22/h4-8H,1-3H2,(H,21,22)
InChIKeyYHVILACXPAMVGO-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.20
Rot. Bonds2

About 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid (PubChem CID 53212212) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
PubChem CID53212212
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Name1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid
SMILESC1CC2=C(C=C(C(=O)N2C3=CC=C(C=C3)F)C(=O)O)C(=O)C1
InChIInChI=1S/C16H12FNO4/c17-9-4-6-10(7-5-9)18-13-2-1-3-14(19)11(13)8-12(15(18)20)16(21)22/h4-8H,1-3H2,(H,21,22)
InChIKeyYHVILACXPAMVGO-UHFFFAOYSA-N
XLogP2.20
TPSA74.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity599

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-(4-Fluorophenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 612407
2,5-Dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 2053933
7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 652806
7,7-Dimethyl-2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
CID 872009
Methyl 6-tert-butyl-1-(4-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydro-3-pyridinecarboxylate
CID 54708955
methyl 2,5-dioxo-1-phenyl-7,8-dihydro-6H-quinoline-3-carboxylate
CID 24133424
1-(4-Fluorophenyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 21081529
1-(2-Fluorophenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 612505
Ethyl 2,5-dioxo-1-phenyl-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 743628
5-Acetyl-6-methyl-1-(3-methylphenyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 91574754
5-Acetyl-6-methyl-2-oxo-1-phenyl-1,2-dihydropyridine-3-carboxylic acid
CID 129873906
1-(3-Fluorophenyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 704891

Frequently Asked Questions

What is the IUPAC name of 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid (CID 53212212) is 1-(4-fluorophenyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid is C1CC2=C(C=C(C(=O)N2C3=CC=C(C=C3)F)C(=O)O)C(=O)C1.
What is the InChIKey of 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
The InChIKey is YHVILACXPAMVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c17-9-4-6-10(7-5-9)18-13-2-1-3-14(19)11(13)8-12(15(18)20)16(21)22/h4-8H,1-3H2,(H,21,22).
What are the key properties of 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid?
1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid has a molecular weight of 301.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Fluorophenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 53212212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).