[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate

C28H26O4 — CID 135130109

About [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 135130109) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 135130109
• Molecular Formula: C28H26O4
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.18
• IUPAC Name: [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1
• InChI: InChI=1S/C28H26O4/c1-17(2)27(29)31-23-11-7-21(8-12-23)25-15-20(6)26(16-19(25)5)22-9-13-24(14-10-22)32-28(30)18(3)4/h7-16H,1,3H2,2,4-6H3
• InChIKey: PTRSBKRQVBZYNH-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 135130109) is [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2C)cc1.

What is the InChIKey of [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is PTRSBKRQVBZYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-17(2)27(29)31-23-11-7-21(8-12-23)25-15-20(6)26(16-19(25)5)22-9-13-24(14-10-22)32-28(30)18(3)4/h7-16H,1,3H2,2,4-6H3.

What are the key properties of [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 426.51 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135130109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).