3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C21H19ClFNO3 — CID 3818466

About 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 3818466) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
• PubChem CID: 3818466
• Molecular Formula: C21H19ClFNO3
• Molecular Weight: 387.84 g/mol
• Exact Mass: 387.10
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
• SMILES: CCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc(F)c(Cl)c1)CO3
• InChI: InChI=1S/C21H19ClFNO3/c1-3-4-13-8-19(25)27-21-12(2)20-14(7-16(13)21)10-24(11-26-20)15-5-6-18(23)17(22)9-15/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: GVGBNVMBCWCQAA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.84
LogP ≤ 5	5.20
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 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 3818466) is 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is CCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc(F)c(Cl)c1)CO3.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?

The InChIKey is GVGBNVMBCWCQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c1-3-4-13-8-19(25)27-21-12(2)20-14(7-16(13)21)10-24(11-26-20)15-5-6-18(23)17(22)9-15/h5-9H,3-4,10-11H2,1-2H3.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?

3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 387.84 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 3818466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).