6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid

C22H24F3NO4 — CID 160845239

About 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid

6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid (PubChem CID 160845239) has the molecular formula C22H24F3NO4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
• PubChem CID: 160845239
• Molecular Formula: C22H24F3NO4
• Molecular Weight: 423.43 g/mol
• Exact Mass: 423.17
• IUPAC Name: 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid
• SMILES: CC1=CC(C)(C)N(CCCCCC(=O)O)c2cc3oc(=O)cc(C(F)(F)F)c3cc21
• InChI: InChI=1S/C22H24F3NO4/c1-13-12-21(2,3)26(8-6-4-5-7-19(27)28)17-11-18-15(9-14(13)17)16(22(23,24)25)10-20(29)30-18/h9-12H,4-8H2,1-3H3,(H,27,28)
• InChIKey: CVIKMVNPTLHQJK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.43
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid?

The IUPAC name of 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid (CID 160845239) is 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid.

What is the SMILES notation for 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid?

The canonical SMILES for 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid is CC1=CC(C)(C)N(CCCCCC(=O)O)c2cc3oc(=O)cc(C(F)(F)F)c3cc21.

What is the InChIKey of 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid?

The InChIKey is CVIKMVNPTLHQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4/c1-13-12-21(2,3)26(8-6-4-5-7-19(27)28)17-11-18-15(9-14(13)17)16(22(23,24)25)10-20(29)30-18/h9-12H,4-8H2,1-3H3,(H,27,28).

What are the key properties of 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid?

6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid has a molecular weight of 423.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6,8,8-trimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-9-yl]hexanoic acid is sourced from PubChem (CID 160845239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).