[2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate

C25H13ClF4N2O13S — CID 58282184

IUPAC[2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(OC(=O)CCC(=O)Cl)c(F)c4F)c(=O)c3cc2c1=O
InChIInChI=1S/C25H13ClF4N2O13S/c1-8(33)2-4-15(36)44-31-22(37)9-6-11-12(7-10(9)23(31)38)25(40)32(24(11)39)45-46(41,42)21-18(29)16(27)20(17(28)19(21)30)43-14(35)5-3-13(26)34/h6-7H,2-5H2,1H3
InChIKeyKXYIRXKXETZCCN-UHFFFAOYSA-N
MW692.89 g/mol
LogP0.06
Rot. Bonds11

About [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate

[2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate (PubChem CID 58282184) has the molecular formula C25H13ClF4N2O13S and a molecular weight of 692.89 g/mol. Its IUPAC name is [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate
PubChem CID58282184
Molecular FormulaC25H13ClF4N2O13S
Molecular Weight692.89 g/mol
Exact Mass691.98
IUPAC Name[2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(OC(=O)CCC(=O)Cl)c(F)c4F)c(=O)c3cc2c1=O
InChIInChI=1S/C25H13ClF4N2O13S/c1-8(33)2-4-15(36)44-31-22(37)9-6-11-12(7-10(9)23(31)38)25(40)32(24(11)39)45-46(41,42)21-18(29)16(27)20(17(28)19(21)30)43-14(35)5-3-13(26)34/h6-7H,2-5H2,1H3
InChIKeyKXYIRXKXETZCCN-UHFFFAOYSA-N
XLogP0.06
TPSA208.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate?
The IUPAC name of [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate (CID 58282184) is [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate.
What is the SMILES notation for [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate?
The canonical SMILES for [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate is CC(=O)CCC(=O)On1c(=O)c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(OC(=O)CCC(=O)Cl)c(F)c4F)c(=O)c3cc2c1=O.
What is the InChIKey of [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate?
The InChIKey is KXYIRXKXETZCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF4N2O13S/c1-8(33)2-4-15(36)44-31-22(37)9-6-11-12(7-10(9)23(31)38)25(40)32(24(11)39)45-46(41,42)21-18(29)16(27)20(17(28)19(21)30)43-14(35)5-3-13(26)34/h6-7H,2-5H2,1H3.
What are the key properties of [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate?
[2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate has a molecular weight of 692.89 g/mol, XLogP of 0.06, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chloro-4-oxobutanoyl)oxy-2,3,5,6-tetrafluorophenyl]sulfonyloxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] 4-oxopentanoate is sourced from PubChem (CID 58282184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).