3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide

C38H23N3O6 — CID 3558893

About 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide

3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide (PubChem CID 3558893) has the molecular formula C38H23N3O6 and a molecular weight of 617.62 g/mol. Its IUPAC name is 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide
• PubChem CID: 3558893
• Molecular Formula: C38H23N3O6
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.16
• IUPAC Name: 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide
• SMILES: O=C(C=Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)cc(N3C(=O)c4ccccc4C3=O)c2)cc1)c1ccccc1
• InChI: InChI=1S/C38H23N3O6/c42-33(24-8-2-1-3-9-24)19-16-23-14-17-26(18-15-23)39-34(43)25-20-27(40-35(44)29-10-4-5-11-30(29)36(40)45)22-28(21-25)41-37(46)31-12-6-7-13-32(31)38(41)47/h1-22H,(H,39,43)
• InChIKey: MWMMHADRWZKASJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide?

The IUPAC name of 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide (CID 3558893) is 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide.

What is the SMILES notation for 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide?

The canonical SMILES for 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide is O=C(C=Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)cc(N3C(=O)c4ccccc4C3=O)c2)cc1)c1ccccc1.

What is the InChIKey of 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide?

The InChIKey is MWMMHADRWZKASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3O6/c42-33(24-8-2-1-3-9-24)19-16-23-14-17-26(18-15-23)39-34(43)25-20-27(40-35(44)29-10-4-5-11-30(29)36(40)45)22-28(21-25)41-37(46)31-12-6-7-13-32(31)38(41)47/h1-22H,(H,39,43).

What are the key properties of 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide?

3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide has a molecular weight of 617.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(1,3-dioxoisoindol-2-yl)-N-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]benzamide is sourced from PubChem (CID 3558893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).