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

C23H24ClNO4 — CID 23605961

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

4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 23605961) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 23605961
• Molecular Formula: C23H24ClNO4
• Molecular Weight: 413.90 g/mol
• Exact Mass: 413.14
• IUPAC Name: 4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(OC)c1)C3
• InChI: InChI=1S/C23H24ClNO4/c1-3-4-7-16-10-21(26)29-22-18(16)11-20(24)23-19(22)13-25(14-28-23)12-15-6-5-8-17(9-15)27-2/h5-6,8-11H,3-4,7,12-14H2,1-2H3
• InChIKey: RCBNVFVNFPGEHF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 23605961) is 4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(Cc1cccc(OC)c1)C3.

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

The InChIKey is RCBNVFVNFPGEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-3-4-7-16-10-21(26)29-22-18(16)11-20(24)23-19(22)13-25(14-28-23)12-15-6-5-8-17(9-15)27-2/h5-6,8-11H,3-4,7,12-14H2,1-2H3.

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

4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 413.90 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 23605961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).