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

C21H17ClF3NO3 — CID 3742678

About 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3742678) has the molecular formula C21H17ClF3NO3 and a molecular weight of 423.82 g/mol. Its IUPAC name is 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3742678
• Molecular Formula: C21H17ClF3NO3
• Molecular Weight: 423.82 g/mol
• Exact Mass: 423.08
• IUPAC Name: 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccccc1C(F)(F)F)C3
• InChI: InChI=1S/C21H17ClF3NO3/c1-2-5-12-8-18(27)29-19-13(12)9-16(22)20-14(19)10-26(11-28-20)17-7-4-3-6-15(17)21(23,24)25/h3-4,6-9H,2,5,10-11H2,1H3
• InChIKey: SPGUTJSAMISWAI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.82
LogP ≤ 5	5.77
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 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3742678) is 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

What is the SMILES notation for 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The canonical SMILES for 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccccc1C(F)(F)F)C3.

What is the InChIKey of 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The InChIKey is SPGUTJSAMISWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3NO3/c1-2-5-12-8-18(27)29-19-13(12)9-16(22)20-14(19)10-26(11-28-20)17-7-4-3-6-15(17)21(23,24)25/h3-4,6-9H,2,5,10-11H2,1H3.

What are the key properties of 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 423.82 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-propyl-9-[2-(trifluoromethyl)phenyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3742678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).