[4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C28H34O6 — CID 18178766

About [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18178766) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 18178766
• Molecular Formula: C28H34O6
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.24
• IUPAC Name: [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: C=CCc1cc(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c(OCC)cc1OCC
• InChI: InChI=1S/C28H34O6/c1-7-10-21-17-22(26(32-9-3)18-25(21)31-8-2)13-16-24(29)20-11-14-23(15-12-20)33-19-34-27(30)28(4,5)6/h7,11-18H,1,8-10,19H2,2-6H3/b16-13+
• InChIKey: FTLPSHUJLGUHNL-DTQAZKPQSA-N
• XLogP: 6.03
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18178766) is [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is C=CCc1cc(/C=C/C(=O)c2ccc(OCOC(=O)C(C)(C)C)cc2)c(OCC)cc1OCC.

What is the InChIKey of [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is FTLPSHUJLGUHNL-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H34O6/c1-7-10-21-17-22(26(32-9-3)18-25(21)31-8-2)13-16-24(29)20-11-14-23(15-12-20)33-19-34-27(30)28(4,5)6/h7,11-18H,1,8-10,19H2,2-6H3/b16-13+.

What are the key properties of [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 466.57 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18178766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).