[2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate

C28H36N2O9 — CID 126550192

About [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate

[2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate (PubChem CID 126550192) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate.

Molecular Properties

• Compound Name: [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate
• PubChem CID: 126550192
• Molecular Formula: C28H36N2O9
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.24
• IUPAC Name: [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate
• SMILES: COCCCOCC(=O)Nc1ccc2c(c1)C(COC(=O)OC)c1cc(NC(=O)COC(C)CCO)ccc1-2
• InChI: InChI=1S/C28H36N2O9/c1-18(9-10-31)38-17-27(33)30-20-6-8-22-21-7-5-19(29-26(32)16-37-12-4-11-35-2)13-23(21)25(24(22)14-20)15-39-28(34)36-3/h5-8,13-14,18,25,31H,4,9-12,15-17H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: MGOYHHDWRQNTCJ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 141.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate?

The IUPAC name of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate (CID 126550192) is [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate.

What is the SMILES notation for [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate?

The canonical SMILES for [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate is COCCCOCC(=O)Nc1ccc2c(c1)C(COC(=O)OC)c1cc(NC(=O)COC(C)CCO)ccc1-2.

What is the InChIKey of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate?

The InChIKey is MGOYHHDWRQNTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-18(9-10-31)38-17-27(33)30-20-6-8-22-21-7-5-19(29-26(32)16-37-12-4-11-35-2)13-23(21)25(24(22)14-20)15-39-28(34)36-3/h5-8,13-14,18,25,31H,4,9-12,15-17H2,1-3H3,(H,29,32)(H,30,33).

What are the key properties of [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate?

[2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate has a molecular weight of 544.60 g/mol, XLogP of 3.30, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(4-hydroxybutan-2-yloxy)acetyl]amino]-7-[[2-(3-methoxypropoxy)acetyl]amino]-9H-fluoren-9-yl]methyl methyl carbonate is sourced from PubChem (CID 126550192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).