4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C22H20F3NO3 — CID 3751746

About 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3751746) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3751746
• Molecular Formula: C22H20F3NO3
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.14
• IUPAC Name: 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1cccc(C(F)(F)F)c1)C3
• InChI: InChI=1S/C22H20F3NO3/c1-2-4-15-10-20(27)29-21-17(15)7-8-19-18(21)12-26(13-28-19)11-14-5-3-6-16(9-14)22(23,24)25/h3,5-10H,2,4,11-13H2,1H3
• InChIKey: RONVNNYBSIDSQQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3751746) is 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

What is the SMILES notation for 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The canonical SMILES for 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCc1cc(=O)oc2c3c(ccc12)OCN(Cc1cccc(C(F)(F)F)c1)C3.

What is the InChIKey of 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The InChIKey is RONVNNYBSIDSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-2-4-15-10-20(27)29-21-17(15)7-8-19-18(21)12-26(13-28-19)11-14-5-3-6-16(9-14)22(23,24)25/h3,5-10H,2,4,11-13H2,1H3.

What are the key properties of 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 403.40 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3751746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).