3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate

C25H28O3 — CID 155221940

About 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate

3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate (PubChem CID 155221940) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate
• PubChem CID: 155221940
• Molecular Formula: C25H28O3
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.20
• IUPAC Name: 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCOc1cccc2c1/C=C(/c1ccccc1)CCCC2
• InChI: InChI=1S/C25H28O3/c1-19(2)25(26)28-17-9-16-27-24-15-8-14-21-12-6-7-13-22(18-23(21)24)20-10-4-3-5-11-20/h3-5,8,10-11,14-15,18H,1,6-7,9,12-13,16-17H2,2H3/b22-18+
• InChIKey: HJMDBDQDPYXTME-RELWKKBWSA-N
• XLogP: 5.84
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	5.84
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 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate?

The IUPAC name of 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate (CID 155221940) is 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1cccc2c1/C=C(/c1ccccc1)CCCC2.

What is the InChIKey of 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate?

The InChIKey is HJMDBDQDPYXTME-RELWKKBWSA-N. The full InChI is InChI=1S/C25H28O3/c1-19(2)25(26)28-17-9-16-27-24-15-8-14-21-12-6-7-13-22(18-23(21)24)20-10-4-3-5-11-20/h3-5,8,10-11,14-15,18H,1,6-7,9,12-13,16-17H2,2H3/b22-18+.

What are the key properties of 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate?

3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate has a molecular weight of 376.50 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5E)-6-phenyl-7,8,9,10-tetrahydrobenzo[8]annulen-4-yl]oxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 155221940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).