5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate

C27H26F3NO4 — CID 155712277

About 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate

5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate (PubChem CID 155712277) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate.

Molecular Properties

• Compound Name: 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate
• PubChem CID: 155712277
• Molecular Formula: C27H26F3NO4
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.18
• IUPAC Name: 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCOc1ccc2c(c1)CCCC(c1cccc(OC(F)(F)F)c1)=C2C#N
• InChI: InChI=1S/C27H26F3NO4/c1-2-26(32)34-15-5-3-4-14-33-21-12-13-24-19(16-21)9-7-11-23(25(24)18-31)20-8-6-10-22(17-20)35-27(28,29)30/h2,6,8,10,12-13,16-17H,1,3-5,7,9,11,14-15H2
• InChIKey: CWICQQCFOMWGIS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 68.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate?

The IUPAC name of 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate (CID 155712277) is 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate.

What is the SMILES notation for 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate?

The canonical SMILES for 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate is C=CC(=O)OCCCCCOc1ccc2c(c1)CCCC(c1cccc(OC(F)(F)F)c1)=C2C#N.

What is the InChIKey of 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate?

The InChIKey is CWICQQCFOMWGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-2-26(32)34-15-5-3-4-14-33-21-12-13-24-19(16-21)9-7-11-23(25(24)18-31)20-8-6-10-22(17-20)35-27(28,29)30/h2,6,8,10,12-13,16-17H,1,3-5,7,9,11,14-15H2.

What are the key properties of 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate?

5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate has a molecular weight of 485.50 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-cyano-6-[3-(trifluoromethoxy)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-yl]oxy]pentyl prop-2-enoate is sourced from PubChem (CID 155712277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).