4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid

C23H15F6NO4 — CID 504941

About 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid

4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504941) has the molecular formula C23H15F6NO4 and a molecular weight of 483.36 g/mol. Its IUPAC name is 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

• Compound Name: 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid
• PubChem CID: 504941
• Molecular Formula: C23H15F6NO4
• Molecular Weight: 483.36 g/mol
• Exact Mass: 483.09
• IUPAC Name: 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid
• SMILES: O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H15F6NO4/c24-22(25,26)16-8-17(23(27,28)29)10-18(9-16)30(20(32)11-19(31)21(33)34)12-13-5-6-14-3-1-2-4-15(14)7-13/h1-10H,11-12H2,(H,33,34)
• InChIKey: GKKGPFDVMLPEHY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid?

The IUPAC name of 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid (CID 504941) is 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid.

What is the SMILES notation for 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid?

The canonical SMILES for 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid?

The InChIKey is GKKGPFDVMLPEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6NO4/c24-22(25,26)16-8-17(23(27,28)29)10-18(9-16)30(20(32)11-19(31)21(33)34)12-13-5-6-14-3-1-2-4-15(14)7-13/h1-10H,11-12H2,(H,33,34).

What are the key properties of 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid?

4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 483.36 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(naphthalen-2-ylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).