4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane

C24H31BrO4 — CID 67029043

About 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 67029043) has the molecular formula C24H31BrO4 and a molecular weight of 463.41 g/mol. Its IUPAC name is 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

• Compound Name: 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane
• PubChem CID: 67029043
• Molecular Formula: C24H31BrO4
• Molecular Weight: 463.41 g/mol
• Exact Mass: 462.14
• IUPAC Name: 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane
• SMILES: CC1(C)OCC(COc2ccc(CCCOc3ccc(CCCBr)cc3)cc2)O1
• InChI: InChI=1S/C24H31BrO4/c1-24(2)28-18-23(29-24)17-27-22-13-9-20(10-14-22)6-4-16-26-21-11-7-19(8-12-21)5-3-15-25/h7-14,23H,3-6,15-18H2,1-2H3
• InChIKey: CQFBPSCILVFWJG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

The IUPAC name of 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane (CID 67029043) is 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane.

What is the SMILES notation for 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

The canonical SMILES for 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(COc2ccc(CCCOc3ccc(CCCBr)cc3)cc2)O1.

What is the InChIKey of 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

The InChIKey is CQFBPSCILVFWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrO4/c1-24(2)28-18-23(29-24)17-27-22-13-9-20(10-14-22)6-4-16-26-21-11-7-19(8-12-21)5-3-15-25/h7-14,23H,3-6,15-18H2,1-2H3.

What are the key properties of 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 463.41 g/mol, XLogP of 5.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 67029043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).