6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine

C24H30Br2N2O2 — CID 139547089

About 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine

6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 139547089) has the molecular formula C24H30Br2N2O2 and a molecular weight of 538.32 g/mol. Its IUPAC name is 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

• Compound Name: 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine
• PubChem CID: 139547089
• Molecular Formula: C24H30Br2N2O2
• Molecular Weight: 538.32 g/mol
• Exact Mass: 536.07
• IUPAC Name: 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine
• SMILES: Brc1ccc2c(c1)CN(CCCCCCCCN1COc3ccc(Br)cc3C1)CO2
• InChI: InChI=1S/C24H30Br2N2O2/c25-21-7-9-23-19(13-21)15-27(17-29-23)11-5-3-1-2-4-6-12-28-16-20-14-22(26)8-10-24(20)30-18-28/h7-10,13-14H,1-6,11-12,15-18H2
• InChIKey: XFARWNBMQZMWKD-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.32
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine?

The IUPAC name of 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine (CID 139547089) is 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine.

What is the SMILES notation for 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine?

The canonical SMILES for 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine is Brc1ccc2c(c1)CN(CCCCCCCCN1COc3ccc(Br)cc3C1)CO2.

What is the InChIKey of 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine?

The InChIKey is XFARWNBMQZMWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2O2/c25-21-7-9-23-19(13-21)15-27(17-29-23)11-5-3-1-2-4-6-12-28-16-20-14-22(26)8-10-24(20)30-18-28/h7-10,13-14H,1-6,11-12,15-18H2.

What are the key properties of 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine?

6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 538.32 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[8-(6-bromo-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 139547089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).