3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C25H19Cl2NO3 — CID 3380223

About 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3380223) has the molecular formula C25H19Cl2NO3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3380223
• Molecular Formula: C25H19Cl2NO3
• Molecular Weight: 452.34 g/mol
• Exact Mass: 451.07
• IUPAC Name: 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1ccc(Cl)cc1Cl)C3
• InChI: InChI=1S/C25H19Cl2NO3/c1-15-18-8-10-23-20(13-28(14-30-23)22-9-7-17(26)12-21(22)27)24(18)31-25(29)19(15)11-16-5-3-2-4-6-16/h2-10,12H,11,13-14H2,1H3
• InChIKey: MSJMXYAMGFKLKF-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.34
LogP ≤ 5	6.36
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 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3380223) is 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(c1ccc(Cl)cc1Cl)C3.

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

The InChIKey is MSJMXYAMGFKLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO3/c1-15-18-8-10-23-20(13-28(14-30-23)22-9-7-17(26)12-21(22)27)24(18)31-25(29)19(15)11-16-5-3-2-4-6-16/h2-10,12H,11,13-14H2,1H3.

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

3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 452.34 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-9-(2,4-dichlorophenyl)-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3380223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).