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

C31H30N2O6 — CID 21167976

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

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21167976) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21167976
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOCCCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)C1=O
• InChI: InChI=1S/C31H30N2O6/c1-2-38-15-5-14-32-27-18-29(35)33(30(27)36)24-11-8-20(9-12-24)31(37)39-19-28(34)22-10-13-26-23(17-22)16-21-6-3-4-7-25(21)26/h3-4,6-13,17,27,32H,2,5,14-16,18-19H2,1H3
• InChIKey: RWACPSHSOKLBCR-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21167976) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is CCOCCCNC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)Cc3ccccc3-4)cc2)C1=O.

What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is RWACPSHSOKLBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-2-38-15-5-14-32-27-18-29(35)33(30(27)36)24-11-8-20(9-12-24)31(37)39-19-28(34)22-10-13-26-23(17-22)16-21-6-3-4-7-25(21)26/h3-4,6-13,17,27,32H,2,5,14-16,18-19H2,1H3.

What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 526.59 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21167976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).