[5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate

C36H36O6 — CID 146188876

About [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate

[5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 146188876) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate
• PubChem CID: 146188876
• Molecular Formula: C36H36O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.25
• IUPAC Name: [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC1Cc2ccc(-c3cc(C)c(-c4ccc(OC(=O)C(=C)C)cc4OC(=O)C(=C)C)cc3C)cc2C1
• InChI: InChI=1S/C36H36O6/c1-20(2)34(37)40-19-25-15-26-9-10-27(17-28(26)16-25)31-13-24(8)32(14-23(31)7)30-12-11-29(41-35(38)21(3)4)18-33(30)42-36(39)22(5)6/h9-14,17-18,25H,1,3,5,15-16,19H2,2,4,6-8H3
• InChIKey: ZRUAPJUHFQELGO-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	7.43
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'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate?

The IUPAC name of [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate (CID 146188876) is [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1Cc2ccc(-c3cc(C)c(-c4ccc(OC(=O)C(=C)C)cc4OC(=O)C(=C)C)cc3C)cc2C1.

What is the InChIKey of [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate?

The InChIKey is ZRUAPJUHFQELGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O6/c1-20(2)34(37)40-19-25-15-26-9-10-27(17-28(26)16-25)31-13-24(8)32(14-23(31)7)30-12-11-29(41-35(38)21(3)4)18-33(30)42-36(39)22(5)6/h9-14,17-18,25H,1,3,5,15-16,19H2,2,4,6-8H3.

What are the key properties of [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate?

[5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 564.68 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 146188876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).