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

C29H36F3NO8 — CID 155238757

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

[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate (PubChem CID 155238757) has the molecular formula C29H36F3NO8 and a molecular weight of 583.60 g/mol. Its IUPAC name is [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
• PubChem CID: 155238757
• Molecular Formula: C29H36F3NO8
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.24
• IUPAC Name: [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3c(OC(F)(F)F)cc(CCCO)n3C)oc2c1
• InChI: InChI=1S/C29H36F3NO8/c1-18(2)28(37)39-14-6-9-23(36)22(35)8-5-13-38-21-11-10-19-15-25(40-24(19)17-21)27-26(41-29(30,31)32)16-20(33(27)3)7-4-12-34/h10-11,15-17,22-23,34-36H,1,4-9,12-14H2,2-3H3
• InChIKey: OCLWYFQVUALOHE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 123.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate?

The IUPAC name of [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate (CID 155238757) is [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(O)C(O)CCCOc1ccc2cc(-c3c(OC(F)(F)F)cc(CCCO)n3C)oc2c1.

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

The InChIKey is OCLWYFQVUALOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO8/c1-18(2)28(37)39-14-6-9-23(36)22(35)8-5-13-38-21-11-10-19-15-25(40-24(19)17-21)27-26(41-29(30,31)32)16-20(33(27)3)7-4-12-34/h10-11,15-17,22-23,34-36H,1,4-9,12-14H2,2-3H3.

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

[4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate has a molecular weight of 583.60 g/mol, XLogP of 5.04, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-8-[[2-[5-(3-hydroxypropyl)-1-methyl-3-(trifluoromethoxy)pyrrol-2-yl]-1-benzofuran-6-yl]oxy]octyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155238757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).