[2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C39H53N3O10 — CID 118088025

IUPAC[2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCCCCOCCNC(=O)CCCc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CCCC(=O)NCCOC(C)CCO)ccc1-2
InChIInChI=1S/C39H53N3O10/c1-3-4-21-49-22-18-40-35(44)9-5-7-28-11-13-30-31-14-12-29(8-6-10-36(45)41-19-23-50-27(2)17-20-43)25-33(31)34(32(30)24-28)26-51-39(48)52-42-37(46)15-16-38(42)47/h11-14,24-25,27,34,43H,3-10,15-23,26H2,1-2H3,(H,40,44)(H,41,45)
InChIKeyPPPIJLFRVBSYSQ-UHFFFAOYSA-N
MW723.86 g/mol
LogP4.50
Rot. Bonds23

About [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 118088025) has the molecular formula C39H53N3O10 and a molecular weight of 723.86 g/mol. Its IUPAC name is [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID118088025
Molecular FormulaC39H53N3O10
Molecular Weight723.86 g/mol
Exact Mass723.37
IUPAC Name[2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCCCCOCCNC(=O)CCCc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CCCC(=O)NCCOC(C)CCO)ccc1-2
InChIInChI=1S/C39H53N3O10/c1-3-4-21-49-22-18-40-35(44)9-5-7-28-11-13-30-31-14-12-29(8-6-10-36(45)41-19-23-50-27(2)17-20-43)25-33(31)34(32(30)24-28)26-51-39(48)52-42-37(46)15-16-38(42)47/h11-14,24-25,27,34,43H,3-10,15-23,26H2,1-2H3,(H,40,44)(H,41,45)
InChIKeyPPPIJLFRVBSYSQ-UHFFFAOYSA-N
XLogP4.50
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.86
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 118088025) is [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is CCCCOCCNC(=O)CCCc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(CCCC(=O)NCCOC(C)CCO)ccc1-2.
What is the InChIKey of [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is PPPIJLFRVBSYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O10/c1-3-4-21-49-22-18-40-35(44)9-5-7-28-11-13-30-31-14-12-29(8-6-10-36(45)41-19-23-50-27(2)17-20-43)25-33(31)34(32(30)24-28)26-51-39(48)52-42-37(46)15-16-38(42)47/h11-14,24-25,27,34,43H,3-10,15-23,26H2,1-2H3,(H,40,44)(H,41,45).
What are the key properties of [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
[2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 723.86 g/mol, XLogP of 4.50, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-butoxyethylamino)-4-oxobutyl]-7-[4-[2-(4-hydroxybutan-2-yloxy)ethylamino]-4-oxobutyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 118088025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).