3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate

C26H26O6 — CID 123863049

About 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate

3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate (PubChem CID 123863049) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate
• PubChem CID: 123863049
• Molecular Formula: C26H26O6
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.17
• IUPAC Name: 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC=COc1ccc(-c2ccc(OC=CCOC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C26H26O6/c1-19(2)25(27)31-17-5-15-29-23-11-7-21(8-12-23)22-9-13-24(14-10-22)30-16-6-18-32-26(28)20(3)4/h5-16H,1,3,17-18H2,2,4H3
• InChIKey: GDTLVEXTUSINOI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate?

The IUPAC name of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate (CID 123863049) is 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate.

What is the SMILES notation for 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate?

The canonical SMILES for 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC=COc1ccc(-c2ccc(OC=CCOC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate?

The InChIKey is GDTLVEXTUSINOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-19(2)25(27)31-17-5-15-29-23-11-7-21(8-12-23)22-9-13-24(14-10-22)30-16-6-18-32-26(28)20(3)4/h5-16H,1,3,17-18H2,2,4H3.

What are the key properties of 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate?

3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate has a molecular weight of 434.49 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-(2-methylprop-2-enoyloxy)prop-1-enoxy]phenyl]phenoxy]prop-2-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 123863049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).