[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C33H25FN2O5 — CID 21169510

IUPAC[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C33H25FN2O5/c34-25-10-5-20(6-11-25)18-35-29-17-31(38)36(32(29)39)26-12-7-21(8-13-26)33(40)41-19-30(37)23-9-14-28-24(16-23)15-22-3-1-2-4-27(22)28/h1-14,16,29,35H,15,17-19H2
InChIKeyKBHHGKJJJSWREA-UHFFFAOYSA-N
MW548.57 g/mol
LogP4.86
Rot. Bonds8

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21169510) has the molecular formula C33H25FN2O5 and a molecular weight of 548.57 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21169510
Molecular FormulaC33H25FN2O5
Molecular Weight548.57 g/mol
Exact Mass548.17
IUPAC Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C33H25FN2O5/c34-25-10-5-20(6-11-25)18-35-29-17-31(38)36(32(29)39)26-12-7-21(8-13-26)33(40)41-19-30(37)23-9-14-28-24(16-23)15-22-3-1-2-4-27(22)28/h1-14,16,29,35H,15,17-19H2
InChIKeyKBHHGKJJJSWREA-UHFFFAOYSA-N
XLogP4.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21169510) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(NCc3ccc(F)cc3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is KBHHGKJJJSWREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25FN2O5/c34-25-10-5-20(6-11-25)18-35-29-17-31(38)36(32(29)39)26-12-7-21(8-13-26)33(40)41-19-30(37)23-9-14-28-24(16-23)15-22-3-1-2-4-27(22)28/h1-14,16,29,35H,15,17-19H2.
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 548.57 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(4-fluorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21169510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).