5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene

C26H34BrFO4 — CID 139747898

About 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene

5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene (PubChem CID 139747898) has the molecular formula C26H34BrFO4 and a molecular weight of 509.46 g/mol. Its IUPAC name is 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene.

Molecular Properties

• Compound Name: 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene
• PubChem CID: 139747898
• Molecular Formula: C26H34BrFO4
• Molecular Weight: 509.46 g/mol
• Exact Mass: 508.16
• IUPAC Name: 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene
• SMILES: CCc1cc(OCC=C(F)Br)cc(CC)c1OCCCCOc1ccc(OC(C)C)cc1
• InChI: InChI=1S/C26H34BrFO4/c1-5-20-17-24(30-16-13-25(27)28)18-21(6-2)26(20)31-15-8-7-14-29-22-9-11-23(12-10-22)32-19(3)4/h9-13,17-19H,5-8,14-16H2,1-4H3
• InChIKey: BWPTVJLSGJOQLR-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	7.42
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 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?

The IUPAC name of 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene (CID 139747898) is 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene.

What is the SMILES notation for 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?

The canonical SMILES for 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene is CCc1cc(OCC=C(F)Br)cc(CC)c1OCCCCOc1ccc(OC(C)C)cc1.

What is the InChIKey of 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?

The InChIKey is BWPTVJLSGJOQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrFO4/c1-5-20-17-24(30-16-13-25(27)28)18-21(6-2)26(20)31-15-8-7-14-29-22-9-11-23(12-10-22)32-19(3)4/h9-13,17-19H,5-8,14-16H2,1-4H3.

What are the key properties of 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene?

5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene has a molecular weight of 509.46 g/mol, XLogP of 7.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-3-fluoroprop-2-enoxy)-1,3-diethyl-2-[4-(4-propan-2-yloxyphenoxy)butoxy]benzene is sourced from PubChem (CID 139747898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).