2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane

C35H32FIN2O3S — CID 142886236

About 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane

2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane (PubChem CID 142886236) has the molecular formula C35H32FIN2O3S and a molecular weight of 706.62 g/mol. Its IUPAC name is 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane.

Molecular Properties

• Compound Name: 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane
• PubChem CID: 142886236
• Molecular Formula: C35H32FIN2O3S
• Molecular Weight: 706.62 g/mol
• Exact Mass: 706.12
• IUPAC Name: 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane
• SMILES: CC.O=C1c2c(c(OCCSI)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C33H26FIN2O3S.C2H6/c34-25-15-13-22(14-16-25)20-37-21-27-28(33(37)38)32(29-26(12-7-17-36-29)31(27)39-18-19-41-35)40-30(23-8-3-1-4-9-23)24-10-5-2-6-11-24;1-2/h1-17,30H,18-21H2;1-2H3
• InChIKey: HOWLGNTVTCLYNT-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.62
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane?

The IUPAC name of 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane (CID 142886236) is 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane.

What is the SMILES notation for 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane?

The canonical SMILES for 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane is CC.O=C1c2c(c(OCCSI)c3cccnc3c2OC(c2ccccc2)c2ccccc2)CN1Cc1ccc(F)cc1.

What is the InChIKey of 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane?

The InChIKey is HOWLGNTVTCLYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FIN2O3S.C2H6/c34-25-15-13-22(14-16-25)20-37-21-27-28(33(37)38)32(29-26(12-7-17-36-29)31(27)39-18-19-41-35)40-30(23-8-3-1-4-9-23)24-10-5-2-6-11-24;1-2/h1-17,30H,18-21H2;1-2H3.

What are the key properties of 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane?

2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane has a molecular weight of 706.62 g/mol, XLogP of 9.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]ethyl thiohypoiodite;ethane is sourced from PubChem (CID 142886236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).