4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C26H21BrFNO7 — CID 4590478

About 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 4590478) has the molecular formula C26H21BrFNO7 and a molecular weight of 558.36 g/mol. Its IUPAC name is 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 4590478
• Molecular Formula: C26H21BrFNO7
• Molecular Weight: 558.36 g/mol
• Exact Mass: 557.05
• IUPAC Name: 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C2CC=C3C(c4cccc(F)c4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C26H21BrFNO7/c27-16-10-18(30)22-15(23(16)33)9-14-11(20(22)12-3-1-4-17(28)24(12)34)6-7-13-21(14)26(36)29(25(13)35)8-2-5-19(31)32/h1,3-4,6,10,13-14,20-21,34H,2,5,7-9H2,(H,31,32)
• InChIKey: LPXNVKPMSLGCAX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.36
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 4590478) is 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is O=C(O)CCCN1C(=O)C2CC=C3C(c4cccc(F)c4O)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

What is the InChIKey of 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is LPXNVKPMSLGCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrFNO7/c27-16-10-18(30)22-15(23(16)33)9-14-11(20(22)12-3-1-4-17(28)24(12)34)6-7-13-21(14)26(36)29(25(13)35)8-2-5-19(31)32/h1,3-4,6,10,13-14,20-21,34H,2,5,7-9H2,(H,31,32).

What are the key properties of 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 558.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-bromo-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 4590478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).