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

C20H16Br2ClNO3 — CID 3848388

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

6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3848388) has the molecular formula C20H16Br2ClNO3 and a molecular weight of 513.61 g/mol. Its IUPAC name is 6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3848388
• Molecular Formula: C20H16Br2ClNO3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 510.92
• IUPAC Name: 6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccc(Br)cc1Br)C3
• InChI: InChI=1S/C20H16Br2ClNO3/c1-2-3-11-6-18(25)27-19-13(11)8-16(23)20-14(19)9-24(10-26-20)17-5-4-12(21)7-15(17)22/h4-8H,2-3,9-10H2,1H3
• InChIKey: CYSYSGMNMFBANK-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 42.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	6.28
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-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3848388) is 6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

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

The canonical SMILES for 6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(c1ccc(Br)cc1Br)C3.

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

The InChIKey is CYSYSGMNMFBANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2ClNO3/c1-2-3-11-6-18(25)27-19-13(11)8-16(23)20-14(19)9-24(10-26-20)17-5-4-12(21)7-15(17)22/h4-8H,2-3,9-10H2,1H3.

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

6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 513.61 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3848388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).