[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane

C34H26F4N2O6S — CID 142885951

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane (PubChem CID 142885951) has the molecular formula C34H26F4N2O6S and a molecular weight of 666.65 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane
• PubChem CID: 142885951
• Molecular Formula: C34H26F4N2O6S
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.14
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane
• SMILES: CC.O=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OS(=O)(=O)C(F)(F)F)C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C32H20F4N2O6S.C2H6/c33-22-15-13-19(14-16-22)18-38-30(39)24-25(31(38)40)29(43-27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26-23(12-7-17-37-26)28(24)44-45(41,42)32(34,35)36;1-2/h1-17,27H,18H2;1-2H3
• InChIKey: LINPLYMTGPOAIN-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane (CID 142885951) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane.

What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane?

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane is CC.O=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OS(=O)(=O)C(F)(F)F)C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane?

The InChIKey is LINPLYMTGPOAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F4N2O6S.C2H6/c33-22-15-13-19(14-16-22)18-38-30(39)24-25(31(38)40)29(43-27(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26-23(12-7-17-37-26)28(24)44-45(41,42)32(34,35)36;1-2/h1-17,27H,18H2;1-2H3.

What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane?

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane has a molecular weight of 666.65 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane is sourced from PubChem (CID 142885951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).