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

C26H22ClNO3 — CID 3736026

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

6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3736026) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3736026
• Molecular Formula: C26H22ClNO3
• Molecular Weight: 431.92 g/mol
• Exact Mass: 431.13
• IUPAC Name: 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: Cc1cc(C)c(N2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)c(C)c1
• InChI: InChI=1S/C26H22ClNO3/c1-15-9-16(2)24(17(3)10-15)28-13-21-25-20(11-22(27)26(21)30-14-28)19(12-23(29)31-25)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
• InChIKey: RFRNSMKEZNYKGQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.92
LogP ≤ 5	6.40
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 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3736026) is 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1cc(C)c(N2COc3c(Cl)cc4c(-c5ccccc5)cc(=O)oc4c3C2)c(C)c1.

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

The InChIKey is RFRNSMKEZNYKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c1-15-9-16(2)24(17(3)10-15)28-13-21-25-20(11-22(27)26(21)30-14-28)19(12-23(29)31-25)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3.

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

6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 431.92 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-4-phenyl-9-(2,4,6-trimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3736026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).