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

C26H23FO6 — CID 138744911

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

[3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 138744911) has the molecular formula C26H23FO6 and a molecular weight of 450.46 g/mol. Its IUPAC name is [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 138744911
• Molecular Formula: C26H23FO6
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.15
• IUPAC Name: [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)OC1CCc2c(-c3ccc(OC(=O)C(=C)C)cc3F)ccc(OC(=O)C(=C)C)c21
• InChI: InChI=1S/C26H23FO6/c1-6-23(28)32-21-12-10-19-17(9-11-22(24(19)21)33-26(30)15(4)5)18-8-7-16(13-20(18)27)31-25(29)14(2)3/h6-9,11,13,21H,1-2,4,10,12H2,3,5H3
• InChIKey: LAKHQOZECNZBOC-UHFFFAOYSA-N
• XLogP: 5.17
• 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	450.46
LogP ≤ 5	5.17
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 [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate (CID 138744911) is [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate is C=CC(=O)OC1CCc2c(-c3ccc(OC(=O)C(=C)C)cc3F)ccc(OC(=O)C(=C)C)c21.

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

The InChIKey is LAKHQOZECNZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FO6/c1-6-23(28)32-21-12-10-19-17(9-11-22(24(19)21)33-26(30)15(4)5)18-8-7-16(13-20(18)27)31-25(29)14(2)3/h6-9,11,13,21H,1-2,4,10,12H2,3,5H3.

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

[3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 450.46 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[7-(2-methylprop-2-enoyloxy)-1-prop-2-enoyloxy-2,3-dihydro-1H-inden-4-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138744911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).