4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

C28H29BrN2O9 — CID 3266756

About 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid

4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (PubChem CID 3266756) has the molecular formula C28H29BrN2O9 and a molecular weight of 617.45 g/mol. Its IUPAC name is 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• PubChem CID: 3266756
• Molecular Formula: C28H29BrN2O9
• Molecular Weight: 617.45 g/mol
• Exact Mass: 616.11
• IUPAC Name: 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C2CC=C3C(CC4C(=O)N(CCCC(=O)O)C(=O)C4C3c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C28H29BrN2O9/c29-13-5-8-19(32)17(11-13)22-14-6-7-15-23(27(39)30(25(15)37)9-1-3-20(33)34)16(14)12-18-24(22)28(40)31(26(18)38)10-2-4-21(35)36/h5-6,8,11,15-16,18,22-24,32H,1-4,7,9-10,12H2,(H,33,34)(H,35,36)
• InChIKey: YGZQWEJOUUSDTJ-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 169.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.45
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid (CID 3266756) is 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)C2CC=C3C(CC4C(=O)N(CCCC(=O)O)C(=O)C4C3c3cc(Br)ccc3O)C2C1=O.

What is the InChIKey of 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

The InChIKey is YGZQWEJOUUSDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O9/c29-13-5-8-19(32)17(11-13)22-14-6-7-15-23(27(39)30(25(15)37)9-1-3-20(33)34)16(14)12-18-24(22)28(40)31(26(18)38)10-2-4-21(35)36/h5-6,8,11,15-16,18,22-24,32H,1-4,7,9-10,12H2,(H,33,34)(H,35,36).

What are the key properties of 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid?

4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid has a molecular weight of 617.45 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(5-bromo-2-hydroxyphenyl)-8-(3-carboxypropyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 3266756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).