5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate

C26H28F2O3 — CID 155221899

About 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate

5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate (PubChem CID 155221899) has the molecular formula C26H28F2O3 and a molecular weight of 426.50 g/mol. Its IUPAC name is 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate
• PubChem CID: 155221899
• Molecular Formula: C26H28F2O3
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.20
• IUPAC Name: 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCOc1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2
• InChI: InChI=1S/C26H28F2O3/c1-18(2)26(29)31-14-5-3-4-13-30-23-11-9-20-15-21(8-6-7-19(20)16-23)24-12-10-22(27)17-25(24)28/h9-12,15-17H,1,3-8,13-14H2,2H3
• InChIKey: POXLYILOJMMCBT-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate?

The IUPAC name of 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate (CID 155221899) is 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate.

What is the SMILES notation for 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate?

The canonical SMILES for 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCOc1ccc2c(c1)CCCC(c1ccc(F)cc1F)=C2.

What is the InChIKey of 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate?

The InChIKey is POXLYILOJMMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2O3/c1-18(2)26(29)31-14-5-3-4-13-30-23-11-9-20-15-21(8-6-7-19(20)16-23)24-12-10-22(27)17-25(24)28/h9-12,15-17H,1,3-8,13-14H2,2H3.

What are the key properties of 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate?

5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate has a molecular weight of 426.50 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-(2,4-difluorophenyl)-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 155221899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).