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

C27H18N2O6 — CID 141170078

IUPAC1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cccc(OC(Oc2cccc(N3C(=O)C=CC3=O)c2)c2ccccc2)c1
InChIInChI=1S/C27H18N2O6/c30-23-12-13-24(31)28(23)19-8-4-10-21(16-19)34-27(18-6-2-1-3-7-18)35-22-11-5-9-20(17-22)29-25(32)14-15-26(29)33/h1-17,27H
InChIKeyRKVRRCFVXTZULN-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.70
Rot. Bonds7

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

1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione (PubChem CID 141170078) has the molecular formula C27H18N2O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione
PubChem CID141170078
Molecular FormulaC27H18N2O6
Molecular Weight466.45 g/mol
Exact Mass466.12
IUPAC Name1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cccc(OC(Oc2cccc(N3C(=O)C=CC3=O)c2)c2ccccc2)c1
InChIInChI=1S/C27H18N2O6/c30-23-12-13-24(31)28(23)19-8-4-10-21(16-19)34-27(18-6-2-1-3-7-18)35-22-11-5-9-20(17-22)29-25(32)14-15-26(29)33/h1-17,27H
InChIKeyRKVRRCFVXTZULN-UHFFFAOYSA-N
XLogP3.70
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenyl]pyrrole-2,5-dione
CID 69052186
1-[3-[4-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenoxy]phenyl]pyrrole-2,5-dione
CID 22155630
1-(3-phenylphenyl)pyrrole-2,5-dione
CID 930984
[3-(2,5-dioxopyrrol-1-yl)phenyl] cyanate
CID 19967611
1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 3253093
1-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]pyrrole-2,5-dione
CID 102065319
1-[3-(2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione;propane
CID 160652387
1-[3-(2-ethenoxyethoxy)phenyl]pyrrole-2,5-dione
CID 59193555
1-[3-(2,5-dioxopyrrolidin-1-yl)phenyl]pyrrole-2,5-dione
CID 70995531
1-[3-[3-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
CID 90281887
1-[3-[2-[3-[2-[3-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,2,2,3,3-hexafluoropropyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 90266287
1-[3-[methoxy-oxo-(oxomethylidene)-λ6-sulfanyl]oxyphenyl]pyrrole-2,5-dione
CID 142806173

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione (CID 141170078) is 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cccc(OC(Oc2cccc(N3C(=O)C=CC3=O)c2)c2ccccc2)c1.
What is the InChIKey of 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione?
The InChIKey is RKVRRCFVXTZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O6/c30-23-12-13-24(31)28(23)19-8-4-10-21(16-19)34-27(18-6-2-1-3-7-18)35-22-11-5-9-20(17-22)29-25(32)14-15-26(29)33/h1-17,27H.
What are the key properties of 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione?
1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione has a molecular weight of 466.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(2,5-dioxopyrrol-1-yl)phenoxy]-phenylmethoxy]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 141170078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).