(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate

C25H32N2O9 — CID 123856430

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate
SMILESCCC(C)(CC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H32N2O9/c1-5-25(4,16-21(30)36-26-19(28)10-11-20(26)29)34-13-12-24(2,3)33-14-15-35-27-22(31)17-8-6-7-9-18(17)23(27)32/h6-11,28-29H,5,12-16H2,1-4H3
InChIKeyLJZMDZJGINBWRX-UHFFFAOYSA-N
MW504.54 g/mol
LogP2.84
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate (PubChem CID 123856430) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate
PubChem CID123856430
Molecular FormulaC25H32N2O9
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate
SMILESCCC(C)(CC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H32N2O9/c1-5-25(4,16-21(30)36-26-19(28)10-11-20(26)29)34-13-12-24(2,3)33-14-15-35-27-22(31)17-8-6-7-9-18(17)23(27)32/h6-11,28-29H,5,12-16H2,1-4H3
InChIKeyLJZMDZJGINBWRX-UHFFFAOYSA-N
XLogP2.84
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
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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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-4-methylpentanoate
CID 175628506
(2,5-dihydroxypyrrol-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
CID 90930859
(2,5-dihydroxypyrrol-1-yl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 123239820
(2-oxopyrrolidin-1-yl) 3-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 123483427
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
2-[2-(chloromethoxy)ethoxy]isoindole-1,3-dione
CID 86101763
2-[2-(2-hydroxyphenyl)ethoxy]isoindole-1,3-dione
CID 175182772
2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxyethoxy]isoindole-1,3-dione
CID 168975357
(2,5-dihydroxypyrrol-1-yl) 4-[3-[[3-(2,5-dioxopyrrol-1-yl)propylamino]methoxy]-3-methylbutoxy]-4-methylpentanoate
CID 123881623
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]isoindole-1,3-dione
CID 142988145

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate (CID 123856430) is (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate is CCC(C)(CC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate?
The InChIKey is LJZMDZJGINBWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-5-25(4,16-21(30)36-26-19(28)10-11-20(26)29)34-13-12-24(2,3)33-14-15-35-27-22(31)17-8-6-7-9-18(17)23(27)32/h6-11,28-29H,5,12-16H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate?
(2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate has a molecular weight of 504.54 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-[3-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]-3-methylbutoxy]-3-methylpentanoate is sourced from PubChem (CID 123856430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).