[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

C27H34O6 — CID 18178046

About [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 18178046) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 18178046
• Molecular Formula: C27H34O6
• Molecular Weight: 454.56 g/mol
• Exact Mass: 454.24
• IUPAC Name: [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCCOc1cccc(OCCC)c1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C27H34O6/c1-6-17-30-24-9-8-10-25(31-18-7-2)22(24)15-16-23(28)20-11-13-21(14-12-20)32-19-33-26(29)27(3,4)5/h8-16H,6-7,17-19H2,1-5H3/b16-15+
• InChIKey: LAJJLRAKDVDQGB-FOCLMDBBSA-N
• XLogP: 6.09
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.56
LogP ≤ 5	6.09
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 18178046) is [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is CCCOc1cccc(OCCC)c1/C=C/C(=O)c1ccc(OCOC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is LAJJLRAKDVDQGB-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H34O6/c1-6-17-30-24-9-8-10-25(31-18-7-2)22(24)15-16-23(28)20-11-13-21(14-12-20)32-19-33-26(29)27(3,4)5/h8-16H,6-7,17-19H2,1-5H3/b16-15+.

What are the key properties of [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate?

[4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 454.56 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(2,6-dipropoxyphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 18178046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).