1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

C36H28N2O6 — CID 19913173

IUPAC1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCCC(C)(c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1)c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1
InChIInChI=1S/C36H28N2O6/c1-3-36(2,24-10-14-28(15-11-24)43-30-8-4-6-26(22-30)37-32(39)18-19-33(37)40)25-12-16-29(17-13-25)44-31-9-5-7-27(23-31)38-34(41)20-21-35(38)42/h4-23H,3H2,1-2H3
InChIKeyTZMMMLIFBVCSKD-UHFFFAOYSA-N
MW584.63 g/mol
LogP6.85
Rot. Bonds9

About 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione

1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 19913173) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
PubChem CID19913173
Molecular FormulaC36H28N2O6
Molecular Weight584.63 g/mol
Exact Mass584.19
IUPAC Name1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCCC(C)(c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1)c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1
InChIInChI=1S/C36H28N2O6/c1-3-36(2,24-10-14-28(15-11-24)43-30-8-4-6-26(22-30)37-32(39)18-19-33(37)40)25-12-16-29(17-13-25)44-31-9-5-7-27(23-31)38-34(41)20-21-35(38)42/h4-23H,3H2,1-2H3
InChIKeyTZMMMLIFBVCSKD-UHFFFAOYSA-N
XLogP6.85
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione (CID 19913173) is 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is CCC(C)(c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1)c1ccc(Oc2cccc(N3C(=O)C=CC3=O)c2)cc1.
What is the InChIKey of 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is TZMMMLIFBVCSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-3-36(2,24-10-14-28(15-11-24)43-30-8-4-6-26(22-30)37-32(39)18-19-33(37)40)25-12-16-29(17-13-25)44-31-9-5-7-27(23-31)38-34(41)20-21-35(38)42/h4-23H,3H2,1-2H3.
What are the key properties of 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione?
1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 584.63 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 19913173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).