1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene

C27H32Br4O2 — CID 59551592

About 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene

1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene (PubChem CID 59551592) has the molecular formula C27H32Br4O2 and a molecular weight of 708.17 g/mol. Its IUPAC name is 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene.

Molecular Properties

• Compound Name: 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene
• PubChem CID: 59551592
• Molecular Formula: C27H32Br4O2
• Molecular Weight: 708.17 g/mol
• Exact Mass: 703.91
• IUPAC Name: 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene
• SMILES: C=CCCCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCCC=C)c(Br)c2)cc1Br
• InChI: InChI=1S/C27H32Br4O2/c1-5-7-9-11-13-32-25-21(28)15-19(16-22(25)29)27(3,4)20-17-23(30)26(24(31)18-20)33-14-12-10-8-6-2/h5-6,15-18H,1-2,7-14H2,3-4H3
• InChIKey: FILBXPQISVMMRO-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.17
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene?

The IUPAC name of 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene (CID 59551592) is 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene.

What is the SMILES notation for 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene?

The canonical SMILES for 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene is C=CCCCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCCC=C)c(Br)c2)cc1Br.

What is the InChIKey of 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene?

The InChIKey is FILBXPQISVMMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Br4O2/c1-5-7-9-11-13-32-25-21(28)15-19(16-22(25)29)27(3,4)20-17-23(30)26(24(31)18-20)33-14-12-10-8-6-2/h5-6,15-18H,1-2,7-14H2,3-4H3.

What are the key properties of 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene?

1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene has a molecular weight of 708.17 g/mol, XLogP of 10.53, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene is sourced from PubChem (CID 59551592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).