3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

C21H16FNO4 — CID 504947

IUPAC3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)C(F)C(=O)N(Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C21H16FNO4/c22-18(19(24)21(26)27)20(25)23(17-8-2-1-3-9-17)13-14-10-11-15-6-4-5-7-16(15)12-14/h1-12,18H,13H2,(H,26,27)
InChIKeyHEHMYICZNUUUNR-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.36
Rot. Bonds6

About 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504947) has the molecular formula C21H16FNO4 and a molecular weight of 365.36 g/mol. Its IUPAC name is 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504947
Molecular FormulaC21H16FNO4
Molecular Weight365.36 g/mol
Exact Mass365.11
IUPAC Name3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)C(F)C(=O)N(Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C21H16FNO4/c22-18(19(24)21(26)27)20(25)23(17-8-2-1-3-9-17)13-14-10-11-15-6-4-5-7-16(15)12-14/h1-12,18H,13H2,(H,26,27)
InChIKeyHEHMYICZNUUUNR-UHFFFAOYSA-N
XLogP3.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
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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Related Compounds

N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
N-Naphthalen-2-ylmethyl-2-oxo-N-(2-trifluoromethyl-phenyl)-succinamic acid
CID 504908
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
N-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
N-(3,5-Bis-trifluoromethyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504941
tert-butyl 4-[N-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate
CID 505590
2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
CID 504882
2,4-dioxo-4-(N-phenethylanilino)butanoic acid
CID 504884
2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
CID 504886

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504947) is 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)C(F)C(=O)N(Cc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is HEHMYICZNUUUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO4/c22-18(19(24)21(26)27)20(25)23(17-8-2-1-3-9-17)13-14-10-11-15-6-4-5-7-16(15)12-14/h1-12,18H,13H2,(H,26,27).
What are the key properties of 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 365.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).