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

C40H36N2O6 — CID 21224627

IUPAC1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCCCCC(CC)C(c1ccc(Oc2ccccc2N2C(=O)C=CC2=O)cc1)c1ccc(Oc2ccccc2N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C40H36N2O6/c1-3-5-10-27(4-2)40(28-15-19-30(20-16-28)47-34-13-8-6-11-32(34)41-36(43)23-24-37(41)44)29-17-21-31(22-18-29)48-35-14-9-7-12-33(35)42-38(45)25-26-39(42)46/h6-9,11-27,40H,3-5,10H2,1-2H3
InChIKeyMCWCKOQZOCSTAG-UHFFFAOYSA-N
MW640.74 g/mol
LogP8.48
Rot. Bonds13

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

1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione (PubChem CID 21224627) has the molecular formula C40H36N2O6 and a molecular weight of 640.74 g/mol. Its IUPAC name is 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione
PubChem CID21224627
Molecular FormulaC40H36N2O6
Molecular Weight640.74 g/mol
Exact Mass640.26
IUPAC Name1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione
SMILESCCCCC(CC)C(c1ccc(Oc2ccccc2N2C(=O)C=CC2=O)cc1)c1ccc(Oc2ccccc2N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C40H36N2O6/c1-3-5-10-27(4-2)40(28-15-19-30(20-16-28)47-34-13-8-6-11-32(34)41-36(43)23-24-37(41)44)29-17-21-31(22-18-29)48-35-14-9-7-12-33(35)42-38(45)25-26-39(42)46/h6-9,11-27,40H,3-5,10H2,1-2H3
InChIKeyMCWCKOQZOCSTAG-UHFFFAOYSA-N
XLogP8.48
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 58.48
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-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione (CID 21224627) is 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione is CCCCC(CC)C(c1ccc(Oc2ccccc2N2C(=O)C=CC2=O)cc1)c1ccc(Oc2ccccc2N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is MCWCKOQZOCSTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O6/c1-3-5-10-27(4-2)40(28-15-19-30(20-16-28)47-34-13-8-6-11-32(34)41-36(43)23-24-37(41)44)29-17-21-31(22-18-29)48-35-14-9-7-12-33(35)42-38(45)25-26-39(42)46/h6-9,11-27,40H,3-5,10H2,1-2H3.
What are the key properties of 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione?
1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 640.74 g/mol, XLogP of 8.48, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-[4-[2-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-2-ethylhexyl]phenoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 21224627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).