2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate

C29H28O5 — CID 102003786

About 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate

2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 102003786) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 102003786
• Molecular Formula: C29H28O5
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.19
• IUPAC Name: 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCc1ccc(-c2ccc(OCCOC(=O)/C=C/c3ccccc3)cc2)cc1
• InChI: InChI=1S/C29H28O5/c1-22(2)29(31)34-19-18-24-8-11-25(12-9-24)26-13-15-27(16-14-26)32-20-21-33-28(30)17-10-23-6-4-3-5-7-23/h3-17H,1,18-21H2,2H3/b17-10+
• InChIKey: IXPUFLOSAZTGKO-LICLKQGHSA-N
• XLogP: 5.65
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.65
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate (CID 102003786) is 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc(-c2ccc(OCCOC(=O)/C=C/c3ccccc3)cc2)cc1.

What is the InChIKey of 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is IXPUFLOSAZTGKO-LICLKQGHSA-N. The full InChI is InChI=1S/C29H28O5/c1-22(2)29(31)34-19-18-24-8-11-25(12-9-24)26-13-15-27(16-14-26)32-20-21-33-28(30)17-10-23-6-4-3-5-7-23/h3-17H,1,18-21H2,2H3/b17-10+.

What are the key properties of 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate?

2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 456.54 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[(E)-3-phenylprop-2-enoyl]oxyethoxy]phenyl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102003786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).