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

C26H22ClNO3 — CID 3714750

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

3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3714750) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3714750
• Molecular Formula: C26H22ClNO3
• Molecular Weight: 431.92 g/mol
• Exact Mass: 431.13
• IUPAC Name: 3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: Cc1ccccc1N1COc2c(Cl)cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C1
• InChI: InChI=1S/C26H22ClNO3/c1-16-8-6-7-11-23(16)28-14-21-24-19(13-22(27)25(21)30-15-28)17(2)20(26(29)31-24)12-18-9-4-3-5-10-18/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: LZIWRYPRHXNNDY-UHFFFAOYSA-N
• XLogP: 6.01
• 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	431.92
LogP ≤ 5	6.01
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-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3714750) is 3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1ccccc1N1COc2c(Cl)cc3c(C)c(Cc4ccccc4)c(=O)oc3c2C1.

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

The InChIKey is LZIWRYPRHXNNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-16-8-6-7-11-23(16)28-14-21-24-19(13-22(27)25(21)30-15-28)17(2)20(26(29)31-24)12-18-9-4-3-5-10-18/h3-11,13H,12,14-15H2,1-2H3.

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

3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 431.92 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-chloro-4-methyl-9-(2-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3714750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).