tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate

C59H48F2N4O12 — CID 158239892

About tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate

tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate (PubChem CID 158239892) has the molecular formula C59H48F2N4O12 and a molecular weight of 1043.04 g/mol. Its IUPAC name is tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate
• PubChem CID: 158239892
• Molecular Formula: C59H48F2N4O12
• Molecular Weight: 1043.04 g/mol
• Exact Mass: 1042.32
• IUPAC Name: tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate
• SMILES: CC(C)(C)OC(=O)COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.CCOC(=O)COc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
• InChI: InChI=1S/C35H27FN2O6.C24H21FN2O6/c1-2-42-27(39)21-43-32-26-14-9-19-37-30(26)33(44-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24)29-28(32)34(40)38(35(29)41)20-22-15-17-25(36)18-16-22;1-24(2,3)33-16(28)12-32-21-15-5-4-10-26-19(15)20(29)17-18(21)23(31)27(22(17)30)11-13-6-8-14(25)9-7-13/h3-19,31H,2,20-21H2,1H3;4-10,29H,11-12H2,1-3H3
• InChIKey: GFKKNNQUCXPNJG-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 201.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.04
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate?

The IUPAC name of tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate (CID 158239892) is tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate.

What is the SMILES notation for tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate?

The canonical SMILES for tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate is CC(C)(C)OC(=O)COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.CCOC(=O)COc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.

What is the InChIKey of tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate?

The InChIKey is GFKKNNQUCXPNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN2O6.C24H21FN2O6/c1-2-42-27(39)21-43-32-26-14-9-19-37-30(26)33(44-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24)29-28(32)34(40)38(35(29)41)20-22-15-17-25(36)18-16-22;1-24(2,3)33-16(28)12-32-21-15-5-4-10-26-19(15)20(29)17-18(21)23(31)27(22(17)30)11-13-6-8-14(25)9-7-13/h3-19,31H,2,20-21H2,1H3;4-10,29H,11-12H2,1-3H3.

What are the key properties of tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate?

tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate has a molecular weight of 1043.04 g/mol, XLogP of 9.88, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate is sourced from PubChem (CID 158239892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).