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

C35H34O6 — CID 146188821

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

[5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate (PubChem CID 146188821) has the molecular formula C35H34O6 and a molecular weight of 550.65 g/mol. Its IUPAC name is [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-methylphenyl]-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-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate
• PubChem CID: 146188821
• Molecular Formula: C35H34O6
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.24
• IUPAC Name: [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC1Cc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)cc4OC(=O)C(=C)C)cc3C)cc2C1
• InChI: InChI=1S/C35H34O6/c1-20(2)33(36)39-19-24-15-25-8-9-27(17-28(25)16-24)30-12-10-26(14-23(30)7)31-13-11-29(40-34(37)21(3)4)18-32(31)41-35(38)22(5)6/h8-14,17-18,24H,1,3,5,15-16,19H2,2,4,6-7H3
• InChIKey: BXWYBQXWQKPCOT-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	7.13
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-methylphenyl]-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-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate (CID 146188821) is [5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-methylphenyl]-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-methylphenyl]-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-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1Cc2ccc(-c3ccc(-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-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate?

The InChIKey is BXWYBQXWQKPCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34O6/c1-20(2)33(36)39-19-24-15-25-8-9-27(17-28(25)16-24)30-12-10-26(14-23(30)7)31-13-11-29(40-34(37)21(3)4)18-32(31)41-35(38)22(5)6/h8-14,17-18,24H,1,3,5,15-16,19H2,2,4,6-7H3.

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

[5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate has a molecular weight of 550.65 g/mol, XLogP of 7.13, 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-methylphenyl]-2,3-dihydro-1H-inden-2-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 146188821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).