2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione

C31H18N2O5 — CID 5337768

IUPAC2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
SMILESO=C(/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C31H18N2O5/c34-27(20-8-6-10-22(18-20)33-30(37)25-13-3-4-14-26(25)31(33)38)16-15-19-7-5-9-21(17-19)32-28(35)23-11-1-2-12-24(23)29(32)36/h1-18H/b16-15+
InChIKeyFTBZAWHKXLLCEV-FOCLMDBBSA-N
MW498.49 g/mol
LogP5.18
Rot. Bonds5

About 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione

2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione (PubChem CID 5337768) has the molecular formula C31H18N2O5 and a molecular weight of 498.49 g/mol. Its IUPAC name is 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
PubChem CID5337768
Molecular FormulaC31H18N2O5
Molecular Weight498.49 g/mol
Exact Mass498.12
IUPAC Name2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione
SMILESO=C(/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C31H18N2O5/c34-27(20-8-6-10-22(18-20)33-30(37)25-13-3-4-14-26(25)31(33)38)16-15-19-7-5-9-21(17-19)32-28(35)23-11-1-2-12-24(23)29(32)36/h1-18H/b16-15+
InChIKeyFTBZAWHKXLLCEV-FOCLMDBBSA-N
XLogP5.18
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione (CID 5337768) is 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione is O=C(/C=C/c1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?
The InChIKey is FTBZAWHKXLLCEV-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H18N2O5/c34-27(20-8-6-10-22(18-20)33-30(37)25-13-3-4-14-26(25)31(33)38)16-15-19-7-5-9-21(17-19)32-28(35)23-11-1-2-12-24(23)29(32)36/h1-18H/b16-15+.
What are the key properties of 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione?
2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione has a molecular weight of 498.49 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-3-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-oxoprop-1-enyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 5337768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).