[7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate

C29H30O6 — CID 138744886

About [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate

[7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate (PubChem CID 138744886) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate
• PubChem CID: 138744886
• Molecular Formula: C29H30O6
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.20
• IUPAC Name: [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCCCc1ccc(-c2ccc(OC(=O)C(=C)C)c3c2CCC3OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C29H30O6/c1-6-26(30)33-17-7-8-20-9-11-21(12-10-20)22-13-15-24(34-28(31)18(2)3)27-23(22)14-16-25(27)35-29(32)19(4)5/h6,9-13,15,25H,1-2,4,7-8,14,16-17H2,3,5H3
• InChIKey: QGIPZTWFMMQQRS-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate?

The IUPAC name of [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate (CID 138744886) is [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate.

What is the SMILES notation for [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate?

The canonical SMILES for [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate is C=CC(=O)OCCCc1ccc(-c2ccc(OC(=O)C(=C)C)c3c2CCC3OC(=O)C(=C)C)cc1.

What is the InChIKey of [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate?

The InChIKey is QGIPZTWFMMQQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-6-26(30)33-17-7-8-20-9-11-21(12-10-20)22-13-15-24(34-28(31)18(2)3)27-23(22)14-16-25(27)35-29(32)19(4)5/h6,9-13,15,25H,1-2,4,7-8,14,16-17H2,3,5H3.

What are the key properties of [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate?

[7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate has a molecular weight of 474.55 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(2-methylprop-2-enoyloxy)-4-[4-(3-prop-2-enoyloxypropyl)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 138744886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).