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

C25H28ClNO4 — CID 3727217

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

9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3727217) has the molecular formula C25H28ClNO4 and a molecular weight of 441.96 g/mol. Its IUPAC name is 9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3727217
• Molecular Formula: C25H28ClNO4
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.17
• IUPAC Name: 9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCCOc1cccc(N2COc3c(Cl)cc4c(CCCC)cc(=O)oc4c3C2)c1
• InChI: InChI=1S/C25H28ClNO4/c1-3-5-8-17-12-23(28)31-24-20(17)14-22(26)25-21(24)15-27(16-30-25)18-9-7-10-19(13-18)29-11-6-4-2/h7,9-10,12-14H,3-6,8,11,15-16H2,1-2H3
• InChIKey: NYDPCDSXGWDXFF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3727217) is 9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCCOc1cccc(N2COc3c(Cl)cc4c(CCCC)cc(=O)oc4c3C2)c1.

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

The InChIKey is NYDPCDSXGWDXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4/c1-3-5-8-17-12-23(28)31-24-20(17)14-22(26)25-21(24)15-27(16-30-25)18-9-7-10-19(13-18)29-11-6-4-2/h7,9-10,12-14H,3-6,8,11,15-16H2,1-2H3.

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

9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 441.96 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3727217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).