[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate

C34H34O6 — CID 147925089

About [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate

[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate (PubChem CID 147925089) has the molecular formula C34H34O6 and a molecular weight of 538.64 g/mol. Its IUPAC name is [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate
• PubChem CID: 147925089
• Molecular Formula: C34H34O6
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.24
• IUPAC Name: [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(C(c2ccc(OC(=O)C(=C)C)cc2C)c2ccc(OC(=O)C(=C)C)cc2C)c(C)c1
• InChI: InChI=1S/C34H34O6/c1-19(2)32(35)38-25-10-13-28(22(7)16-25)31(29-14-11-26(17-23(29)8)39-33(36)20(3)4)30-15-12-27(18-24(30)9)40-34(37)21(5)6/h10-18,31H,1,3,5H2,2,4,6-9H3
• InChIKey: IITQUGXAIRARQT-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate (CID 147925089) is [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(c2ccc(OC(=O)C(=C)C)cc2C)c2ccc(OC(=O)C(=C)C)cc2C)c(C)c1.

What is the InChIKey of [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate?

The InChIKey is IITQUGXAIRARQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O6/c1-19(2)32(35)38-25-10-13-28(22(7)16-25)31(29-14-11-26(17-23(29)8)39-33(36)20(3)4)30-15-12-27(18-24(30)9)40-34(37)21(5)6/h10-18,31H,1,3,5H2,2,4,6-9H3.

What are the key properties of [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate?

[4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate has a molecular weight of 538.64 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]methyl]-3-methylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 147925089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).