4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C23H24ClNO3 — CID 3775655

About 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3775655) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3775655
• Molecular Formula: C23H24ClNO3
• Molecular Weight: 397.90 g/mol
• Exact Mass: 397.14
• IUPAC Name: 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1cc(C)ccc1C)C3
• InChI: InChI=1S/C23H24ClNO3/c1-4-5-6-16-10-21(26)28-22-17(16)11-19(24)23-18(22)12-25(13-27-23)20-9-14(2)7-8-15(20)3/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: VWOOXGYXJCDQOQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.90
LogP ≤ 5	5.76
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-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3775655) is 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

What is the SMILES notation for 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The canonical SMILES for 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1cc(C)ccc1C)C3.

What is the InChIKey of 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The InChIKey is VWOOXGYXJCDQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-4-5-6-16-10-21(26)28-22-17(16)11-19(24)23-18(22)12-25(13-27-23)20-9-14(2)7-8-15(20)3/h7-11H,4-6,12-13H2,1-3H3.

What are the key properties of 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 397.90 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3775655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).