[2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

C32H36N4O9 — CID 167617428

IUPAC[2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCCCOCCCC(=O)c1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(C(=O)CCCOCCN=[N+]=[N-])ccc1-2
InChIInChI=1S/C32H36N4O9/c1-2-14-42-15-3-5-28(37)21-7-9-23-24-10-8-22(29(38)6-4-16-43-17-13-34-35-33)19-26(24)27(25(23)18-21)20-44-32(41)45-36-30(39)11-12-31(36)40/h7-10,18-19,27H,2-6,11-17,20H2,1H3
InChIKeyLYDPLOSDUNEXDP-UHFFFAOYSA-N
MW620.66 g/mol
LogP5.70
Rot. Bonds18

About [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate

[2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 167617428) has the molecular formula C32H36N4O9 and a molecular weight of 620.66 g/mol. Its IUPAC name is [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name[2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID167617428
Molecular FormulaC32H36N4O9
Molecular Weight620.66 g/mol
Exact Mass620.25
IUPAC Name[2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCCCOCCCC(=O)c1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(C(=O)CCCOCCN=[N+]=[N-])ccc1-2
InChIInChI=1S/C32H36N4O9/c1-2-14-42-15-3-5-28(37)21-7-9-23-24-10-8-22(29(38)6-4-16-43-17-13-34-35-33)19-26(24)27(25(23)18-21)20-44-32(41)45-36-30(39)11-12-31(36)40/h7-10,18-19,27H,2-6,11-17,20H2,1H3
InChIKeyLYDPLOSDUNEXDP-UHFFFAOYSA-N
XLogP5.70
TPSA174.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(2-azidoethoxy)butanoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate;ethane
CID 167651855
[2,7-bis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 172844336
[2,7-bis(propylcarbamoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 163680994
(2,5-dioxopyrrolidin-1-yl) [5-[4-(4-hydroxybutoxy)butanoyl]-2-methyl-9H-fluoren-9-yl]methyl carbonate
CID 159378699
[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
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 89361961
[2-[4-(4-hydroxybutoxy)butanoyl]-7-[4-(3-methoxypropoxy)butanoyl]-9H-fluoren-9-yl]methyl acetate
CID 158924255
9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid
CID 58372655
[2-[4-(3-methoxypropoxy)butanoyl]-7-[4-(4-oxobutoxy)butanoyl]-9H-fluoren-9-yl]methyl N-ethylcarbamate
CID 158588769
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]acetate
CID 121235813
[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 165001445
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 167617428) is [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is CCCOCCCC(=O)c1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(C(=O)CCCOCCN=[N+]=[N-])ccc1-2.
What is the InChIKey of [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is LYDPLOSDUNEXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O9/c1-2-14-42-15-3-5-28(37)21-7-9-23-24-10-8-22(29(38)6-4-16-43-17-13-34-35-33)19-26(24)27(25(23)18-21)20-44-32(41)45-36-30(39)11-12-31(36)40/h7-10,18-19,27H,2-6,11-17,20H2,1H3.
What are the key properties of [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate?
[2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 620.66 g/mol, XLogP of 5.70, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-azidoethoxy)butanoyl]-7-(4-propoxybutanoyl)-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 167617428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).