1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate

C29H36O5 — CID 140767993

About 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate

1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 140767993) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 140767993
• Molecular Formula: C29H36O5
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.26
• IUPAC Name: 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C)OC(C)c1ccc(C(C)(C)c2ccc(C(C)OC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C29H36O5/c1-18(2)27(30)33-21(6)24-12-16-26(17-13-24)29(8,9)25-14-10-23(11-15-25)20(5)32-22(7)34-28(31)19(3)4/h10-17,20-22H,1,3H2,2,4-9H3
• InChIKey: YWSBTSMBCZZMIP-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.60
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate (CID 140767993) is 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OC(C)c1ccc(C(C)(C)c2ccc(C(C)OC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is YWSBTSMBCZZMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-18(2)27(30)33-21(6)24-12-16-26(17-13-24)29(8,9)25-14-10-23(11-15-25)20(5)32-22(7)34-28(31)19(3)4/h10-17,20-22H,1,3H2,2,4-9H3.

What are the key properties of 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate?

1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 464.60 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[1-[1-(2-methylprop-2-enoyloxy)ethoxy]ethyl]phenyl]propan-2-yl]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 140767993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).