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

C27H25FO6 — CID 138744910

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

[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate (PubChem CID 138744910) has the molecular formula C27H25FO6 and a molecular weight of 464.49 g/mol. Its IUPAC name is [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate
• PubChem CID: 138744910
• Molecular Formula: C27H25FO6
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.16
• IUPAC Name: [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c3c2CCC3OC(=O)C(=C)C)cc1F
• InChI: InChI=1S/C27H25FO6/c1-14(2)25(29)32-21-10-7-17(13-20(21)28)18-8-11-22(33-26(30)15(3)4)24-19(18)9-12-23(24)34-27(31)16(5)6/h7-8,10-11,13,23H,1,3,5,9,12H2,2,4,6H3
• InChIKey: YGPANMWFWACMOP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	5.56
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 [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate?

The IUPAC name of [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate (CID 138744910) is [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c3c2CCC3OC(=O)C(=C)C)cc1F.

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

The InChIKey is YGPANMWFWACMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO6/c1-14(2)25(29)32-21-10-7-17(13-20(21)28)18-8-11-22(33-26(30)15(3)4)24-19(18)9-12-23(24)34-27(31)16(5)6/h7-8,10-11,13,23H,1,3,5,9,12H2,2,4,6H3.

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

[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate has a molecular weight of 464.49 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-7-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 138744910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).