[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate

C30H35F3O7 — CID 155238553

About [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate

[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate (PubChem CID 155238553) has the molecular formula C30H35F3O7 and a molecular weight of 564.60 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
• PubChem CID: 155238553
• Molecular Formula: C30H35F3O7
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.23
• IUPAC Name: [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccc(CCCO)cc3C(F)(F)F)oc2c1
• InChI: InChI=1S/C30H35F3O7/c1-19(2)29(37)39-15-5-8-26(36)25(35)7-4-14-38-22-11-10-21-17-28(40-27(21)18-22)23-12-9-20(6-3-13-34)16-24(23)30(31,32)33/h9-12,16-18,25-26,34-36H,1,3-8,13-15H2,2H3
• InChIKey: CNMOSVGFKGDOJG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 109.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?

The IUPAC name of [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate (CID 155238553) is [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?

The canonical SMILES for [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3ccc(CCCO)cc3C(F)(F)F)oc2c1.

What is the InChIKey of [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?

The InChIKey is CNMOSVGFKGDOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O7/c1-19(2)29(37)39-15-5-8-26(36)25(35)7-4-14-38-22-11-10-21-17-28(40-27(21)18-22)23-12-9-20(6-3-13-34)16-24(23)30(31,32)33/h9-12,16-18,25-26,34-36H,1,3-8,13-15H2,2H3.

What are the key properties of [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?

[4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate has a molecular weight of 564.60 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-8-[[2-[4-(3-hydroxypropyl)-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155238553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).