2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C34H18N2O8 — CID 46495419

About 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 46495419) has the molecular formula C34H18N2O8 and a molecular weight of 582.52 g/mol. Its IUPAC name is 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• PubChem CID: 46495419
• Molecular Formula: C34H18N2O8
• Molecular Weight: 582.52 g/mol
• Exact Mass: 582.11
• IUPAC Name: 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C#C/C=C/c3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O
• InChI: InChI=1S/C34H18N2O8/c37-29-25-15-9-21(33(41)42)17-27(25)31(39)35(29)23-11-5-19(6-12-23)3-1-2-4-20-7-13-24(14-8-20)36-30(38)26-16-10-22(34(43)44)18-28(26)32(36)40/h1,3,5-18H,(H,41,42)(H,43,44)/b3-1+
• InChIKey: USVDOOSSMUTTDX-HNQUOIGGSA-N
• XLogP: 4.75
• TPSA: 149.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The IUPAC name of 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 46495419) is 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

What is the SMILES notation for 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The canonical SMILES for 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C#C/C=C/c3ccc(N4C(=O)c5ccc(C(=O)O)cc5C4=O)cc3)cc1)C2=O.

What is the InChIKey of 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

The InChIKey is USVDOOSSMUTTDX-HNQUOIGGSA-N. The full InChI is InChI=1S/C34H18N2O8/c37-29-25-15-9-21(33(41)42)17-27(25)31(39)35(29)23-11-5-19(6-12-23)3-1-2-4-20-7-13-24(14-8-20)36-30(38)26-16-10-22(34(43)44)18-28(26)32(36)40/h1,3,5-18H,(H,41,42)(H,43,44)/b3-1+.

What are the key properties of 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid?

2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 582.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)phenyl]but-1-en-3-ynyl]phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 46495419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).