[4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate

C36H42O4 — CID 59739180

About [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate

[4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate (PubChem CID 59739180) has the molecular formula C36H42O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate
• PubChem CID: 59739180
• Molecular Formula: C36H42O4
• Molecular Weight: 538.73 g/mol
• Exact Mass: 538.31
• IUPAC Name: [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1c(C)cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(OC(=O)C(=C)C)c(C)c3)cc2)cc1C
• InChI: InChI=1S/C36H42O4/c1-21(2)33(37)39-31-23(5)17-29(18-24(31)6)35(9,10)27-13-15-28(16-14-27)36(11,12)30-19-25(7)32(26(8)20-30)40-34(38)22(3)4/h13-20H,1,3H2,2,4-12H3
• InChIKey: ITIOGHKRQJYACI-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.73
LogP ≤ 5	8.54
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-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate (CID 59739180) is [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(C)cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(OC(=O)C(=C)C)c(C)c3)cc2)cc1C.

What is the InChIKey of [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate?

The InChIKey is ITIOGHKRQJYACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O4/c1-21(2)33(37)39-31-23(5)17-29(18-24(31)6)35(9,10)27-13-15-28(16-14-27)36(11,12)30-19-25(7)32(26(8)20-30)40-34(38)22(3)4/h13-20H,1,3H2,2,4-12H3.

What are the key properties of [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate?

[4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate has a molecular weight of 538.73 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl]propan-2-yl]-2,6-dimethylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59739180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).