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

C36H28N2O6 — CID 174939260

IUPAC1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCCCC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C36H28N2O6/c1-2-3-32(24-4-12-28(13-5-24)43-30-16-8-26(9-17-30)37-33(39)20-21-34(37)40)25-6-14-29(15-7-25)44-31-18-10-27(11-19-31)38-35(41)22-23-36(38)42/h4-23,32H,2-3H2,1H3
InChIKeyIWMHQMSZIVAMIY-UHFFFAOYSA-N
MW584.63 g/mol
LogP7.06
Rot. Bonds10

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

1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 174939260) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione
PubChem CID174939260
Molecular FormulaC36H28N2O6
Molecular Weight584.63 g/mol
Exact Mass584.19
IUPAC Name1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCCCC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C36H28N2O6/c1-2-3-32(24-4-12-28(13-5-24)43-30-16-8-26(9-17-30)37-33(39)20-21-34(37)40)25-6-14-29(15-7-25)44-31-18-10-27(11-19-31)38-35(41)22-23-36(38)42/h4-23,32H,2-3H2,1H3
InChIKeyIWMHQMSZIVAMIY-UHFFFAOYSA-N
XLogP7.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 57.06
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-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione (CID 174939260) is 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione is CCCC(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is IWMHQMSZIVAMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-2-3-32(24-4-12-28(13-5-24)43-30-16-8-26(9-17-30)37-33(39)20-21-34(37)40)25-6-14-29(15-7-25)44-31-18-10-27(11-19-31)38-35(41)22-23-36(38)42/h4-23,32H,2-3H2,1H3.
What are the key properties of 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione?
1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 584.63 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 174939260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).