1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

C27H32O6 — CID 22011551

About 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate

1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 22011551) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 22011551
• Molecular Formula: C27H32O6
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)Oc1ccccc1C(C)(C)c1ccccc1OC(C)OC(=O)C(=C)C
• InChI: InChI=1S/C27H32O6/c1-17(2)25(28)32-19(5)30-23-15-11-9-13-21(23)27(7,8)22-14-10-12-16-24(22)31-20(6)33-26(29)18(3)4/h9-16,19-20H,1,3H2,2,4-8H3
• InChIKey: XPUVGAUAJHBHKE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.70
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 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate (CID 22011551) is 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)Oc1ccccc1C(C)(C)c1ccccc1OC(C)OC(=O)C(=C)C.

What is the InChIKey of 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is XPUVGAUAJHBHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-17(2)25(28)32-19(5)30-23-15-11-9-13-21(23)27(7,8)22-14-10-12-16-24(22)31-20(6)33-26(29)18(3)4/h9-16,19-20H,1,3H2,2,4-8H3.

What are the key properties of 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate?

1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 452.55 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 22011551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).