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

C25H20ClNO5 — CID 3804253

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

6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3804253) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3804253
• Molecular Formula: C25H20ClNO5
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.10
• IUPAC Name: 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: COc1ccc(OC)c(N2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)c1
• InChI: InChI=1S/C25H20ClNO5/c1-29-16-8-9-22(30-2)21(10-16)27-13-19-24-18(11-20(26)25(19)31-14-27)17(12-23(28)32-24)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3
• InChIKey: JABQHUXWMOOEIX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 61.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3804253) is 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1ccc(OC)c(N2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)c1.

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

The InChIKey is JABQHUXWMOOEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-29-16-8-9-22(30-2)21(10-16)27-13-19-24-18(11-20(26)25(19)31-14-27)17(12-23(28)32-24)15-6-4-3-5-7-15/h3-12H,13-14H2,1-2H3.

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

6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 449.89 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-(2,5-dimethoxyphenyl)-4-phenyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3804253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).