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

C32H20F4N2O6S — CID 58928711

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate
SMILESO=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OS(=O)(=O)C(F)(F)F)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C32H20F4N2O6S/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/h1-17,27H,18H2
InChIKeyKVXMHCJIQLOOCR-UHFFFAOYSA-N
MW636.58 g/mol
LogP6.57
Rot. Bonds8

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate (PubChem CID 58928711) has the molecular formula C32H20F4N2O6S and a molecular weight of 636.58 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate
PubChem CID58928711
Molecular FormulaC32H20F4N2O6S
Molecular Weight636.58 g/mol
Exact Mass636.10
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate
SMILESO=C1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OS(=O)(=O)C(F)(F)F)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C32H20F4N2O6S/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/h1-17,27H,18H2
InChIKeyKVXMHCJIQLOOCR-UHFFFAOYSA-N
XLogP6.57
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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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?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate (CID 58928711) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate is 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?
The InChIKey is KVXMHCJIQLOOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F4N2O6S/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/h1-17,27H,18H2.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate has a molecular weight of 636.58 g/mol, XLogP of 6.57, 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 is sourced from PubChem (CID 58928711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).