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

C24H26ClNO4 — CID 3815546

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

9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3815546) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3815546
• Molecular Formula: C24H26ClNO4
• Molecular Weight: 427.93 g/mol
• Exact Mass: 427.16
• IUPAC Name: 9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCCOc1ccc(N2COc3c(Cl)cc4c(CCC)cc(=O)oc4c3C2)cc1
• InChI: InChI=1S/C24H26ClNO4/c1-3-5-11-28-18-9-7-17(8-10-18)26-14-20-23-19(13-21(25)24(20)29-15-26)16(6-4-2)12-22(27)30-23/h7-10,12-13H,3-6,11,14-15H2,1-2H3
• InChIKey: YBZNNKWOANTOFP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.93
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3815546) is 9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCCOc1ccc(N2COc3c(Cl)cc4c(CCC)cc(=O)oc4c3C2)cc1.

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

The InChIKey is YBZNNKWOANTOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4/c1-3-5-11-28-18-9-7-17(8-10-18)26-14-20-23-19(13-21(25)24(20)29-15-26)16(6-4-2)12-22(27)30-23/h7-10,12-13H,3-6,11,14-15H2,1-2H3.

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

9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 427.93 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-butoxyphenyl)-6-chloro-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3815546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).