(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate

C24H27F4NO9 — CID 158868752

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate
SMILESO=C(OCCCCC1COC(c2ccc(OCCCCC(=O)C(F)(F)F)c(F)c2)O1)ON1C(=O)CCC1=O
InChIInChI=1S/C24H27F4NO9/c25-17-13-15(7-8-18(17)34-11-4-2-6-19(30)24(26,27)28)22-36-14-16(37-22)5-1-3-12-35-23(33)38-29-20(31)9-10-21(29)32/h7-8,13,16,22H,1-6,9-12,14H2
InChIKeyJBOPKPPZTBSDRI-UHFFFAOYSA-N
MW549.47 g/mol
LogP4.31
Rot. Bonds13

About (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate

(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate (PubChem CID 158868752) has the molecular formula C24H27F4NO9 and a molecular weight of 549.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate
PubChem CID158868752
Molecular FormulaC24H27F4NO9
Molecular Weight549.47 g/mol
Exact Mass549.16
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate
SMILESO=C(OCCCCC1COC(c2ccc(OCCCCC(=O)C(F)(F)F)c(F)c2)O1)ON1C(=O)CCC1=O
InChIInChI=1S/C24H27F4NO9/c25-17-13-15(7-8-18(17)34-11-4-2-6-19(30)24(26,27)28)22-36-14-16(37-22)5-1-3-12-35-23(33)38-29-20(31)9-10-21(29)32/h7-8,13,16,22H,1-6,9-12,14H2
InChIKeyJBOPKPPZTBSDRI-UHFFFAOYSA-N
XLogP4.31
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[4-[4-(4-aminobutyl)-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]-5-azidopentanamide
CID 131998523
5-azido-N-[3-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]propyl]pentanamide
CID 129036758
5-azido-N-[2-[2-[4-[4-[4-(1,3-dioxoisoindol-2-yl)butyl]-1,3-dioxolan-2-yl]-2-fluorophenoxy]ethoxy]ethyl]pentanamide
CID 131998633
2-[4-[2-[4-(2,3-diethoxypropoxy)-3-fluorophenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
CID 129036752
2,2,2-trifluoro-N-[4-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]butyl]acetamide
CID 129036762
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998
[4-(5-octyl-1,3-dioxan-2-yl)phenyl] 4-(6-cyclopentylhexoxy)-3-fluorobenzoate
CID 19083476
4-[(2S,4S)-4-butyl-1,3-dioxolan-2-yl]-2-ethoxyphenol
CID 71138842
(2,5-dioxopyrrolidin-1-yl) pent-4-ynyl carbonate
CID 169105698
3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypropyl 2-methylpropanoate
CID 87715576
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-1,3-dioxolan-4-yl]butyl]isoindole-1,3-dione
CID 153438160
amino 4-(oxiran-2-yl)butyl carbonate
CID 147727431

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate (CID 158868752) is (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate is O=C(OCCCCC1COC(c2ccc(OCCCCC(=O)C(F)(F)F)c(F)c2)O1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate?
The InChIKey is JBOPKPPZTBSDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO9/c25-17-13-15(7-8-18(17)34-11-4-2-6-19(30)24(26,27)28)22-36-14-16(37-22)5-1-3-12-35-23(33)38-29-20(31)9-10-21(29)32/h7-8,13,16,22H,1-6,9-12,14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate?
(2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate has a molecular weight of 549.47 g/mol, XLogP of 4.31, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[2-[3-fluoro-4-(6,6,6-trifluoro-5-oxohexoxy)phenyl]-1,3-dioxolan-4-yl]butyl carbonate is sourced from PubChem (CID 158868752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).