1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione

C24H28N2O4 — CID 123179547

IUPAC1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESCCCCCC/C=C/c1cc(O)n(Cc2cccc(CN3C(=O)C=CC3=O)c2)c1O
InChIInChI=1S/C24H28N2O4/c1-2-3-4-5-6-7-11-20-15-23(29)26(24(20)30)17-19-10-8-9-18(14-19)16-25-21(27)12-13-22(25)28/h7-15,29-30H,2-6,16-17H2,1H3/b11-7+
InChIKeyFAXLVOROFHMFIS-YRNVUSSQSA-N
MW408.50 g/mol
LogP4.36
Rot. Bonds10

About 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione

1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione (PubChem CID 123179547) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione
PubChem CID123179547
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESCCCCCC/C=C/c1cc(O)n(Cc2cccc(CN3C(=O)C=CC3=O)c2)c1O
InChIInChI=1S/C24H28N2O4/c1-2-3-4-5-6-7-11-20-15-23(29)26(24(20)30)17-19-10-8-9-18(14-19)16-25-21(27)12-13-22(25)28/h7-15,29-30H,2-6,16-17H2,1H3/b11-7+
InChIKeyFAXLVOROFHMFIS-YRNVUSSQSA-N
XLogP4.36
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione (CID 123179547) is 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione is CCCCCC/C=C/c1cc(O)n(Cc2cccc(CN3C(=O)C=CC3=O)c2)c1O.
What is the InChIKey of 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is FAXLVOROFHMFIS-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-2-3-4-5-6-7-11-20-15-23(29)26(24(20)30)17-19-10-8-9-18(14-19)16-25-21(27)12-13-22(25)28/h7-15,29-30H,2-6,16-17H2,1H3/b11-7+.
What are the key properties of 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione?
1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 408.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 123179547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).