2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione

C36H20N2O6 — CID 56690125

IUPAC2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione
SMILESO=C1OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc21
InChIInChI=1S/C36H20N2O6/c39-31-25-7-1-2-8-26(25)32(40)37(31)23-17-13-21(14-18-23)36(30-12-6-5-11-29(30)35(43)44-36)22-15-19-24(20-16-22)38-33(41)27-9-3-4-10-28(27)34(38)42/h1-20H
InChIKeyJTMOIXYYIJDJFU-UHFFFAOYSA-N
MW576.56 g/mol
LogP5.75
Rot. Bonds4

About 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione

2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione (PubChem CID 56690125) has the molecular formula C36H20N2O6 and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione
PubChem CID56690125
Molecular FormulaC36H20N2O6
Molecular Weight576.56 g/mol
Exact Mass576.13
IUPAC Name2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione
SMILESO=C1OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc21
InChIInChI=1S/C36H20N2O6/c39-31-25-7-1-2-8-26(25)32(40)37(31)23-17-13-21(14-18-23)36(30-12-6-5-11-29(30)35(43)44-36)22-15-19-24(20-16-22)38-33(41)27-9-3-4-10-28(27)34(38)42/h1-20H
InChIKeyJTMOIXYYIJDJFU-UHFFFAOYSA-N
XLogP5.75
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 55.75
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 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione (CID 56690125) is 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione is O=C1OC(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c2ccccc21.
What is the InChIKey of 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione?
The InChIKey is JTMOIXYYIJDJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O6/c39-31-25-7-1-2-8-26(25)32(40)37(31)23-17-13-21(14-18-23)36(30-12-6-5-11-29(30)35(43)44-36)22-15-19-24(20-16-22)38-33(41)27-9-3-4-10-28(27)34(38)42/h1-20H.
What are the key properties of 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione?
2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione has a molecular weight of 576.56 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxo-2-benzofuran-1-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 56690125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).