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

C27H26O6 — CID 138745030

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

[5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate (PubChem CID 138745030) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is [5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate
• PubChem CID: 138745030
• Molecular Formula: C27H26O6
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.17
• IUPAC Name: [5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc3c(c2)CCC3OC(=O)C(=C)C)cc1OC(=O)C(=C)C
• InChI: InChI=1S/C27H26O6/c1-15(2)25(28)31-22-11-9-20-13-18(7-10-21(20)22)19-8-12-23(32-26(29)16(3)4)24(14-19)33-27(30)17(5)6/h7-8,10,12-14,22H,1,3,5,9,11H2,2,4,6H3
• InChIKey: FKEOJKFTVRMBJE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.42
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-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate?

The IUPAC name of [5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate (CID 138745030) is [5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate.

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

The canonical SMILES for [5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc3c(c2)CCC3OC(=O)C(=C)C)cc1OC(=O)C(=C)C.

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

The InChIKey is FKEOJKFTVRMBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-15(2)25(28)31-22-11-9-20-13-18(7-10-21(20)22)19-8-12-23(32-26(29)16(3)4)24(14-19)33-27(30)17(5)6/h7-8,10,12-14,22H,1,3,5,9,11H2,2,4,6H3.

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

[5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate has a molecular weight of 446.50 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 138745030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).