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

C27H24ClNO4 — CID 2011501

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

3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 2011501) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 2011501
• Molecular Formula: C27H24ClNO4
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.14
• IUPAC Name: 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: COc1ccc(CN2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1
• InChI: InChI=1S/C27H24ClNO4/c1-17-21-13-24(28)26-23(15-29(16-32-26)14-19-8-10-20(31-2)11-9-19)25(21)33-27(30)22(17)12-18-6-4-3-5-7-18/h3-11,13H,12,14-16H2,1-2H3
• InChIKey: AKZCOUMOELCSPO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	5.71
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 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 2011501) is 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1ccc(CN2COc3c(Cl)cc4c(C)c(Cc5ccccc5)c(=O)oc4c3C2)cc1.

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

The InChIKey is AKZCOUMOELCSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-17-21-13-24(28)26-23(15-29(16-32-26)14-19-8-10-20(31-2)11-9-19)25(21)33-27(30)22(17)12-18-6-4-3-5-7-18/h3-11,13H,12,14-16H2,1-2H3.

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

3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 461.95 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-6-chloro-9-[(4-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 2011501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).