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

C28H25BrFNO7 — CID 4165640

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

6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (PubChem CID 4165640) has the molecular formula C28H25BrFNO7 and a molecular weight of 586.41 g/mol. Its IUPAC name is 6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 4165640
• Molecular Formula: C28H25BrFNO7
• Molecular Weight: 586.41 g/mol
• Exact Mass: 585.08
• IUPAC Name: 6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2CC=C3C(c4ccc(O)c(F)c4)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O
• InChI: InChI=1S/C28H25BrFNO7/c29-18-12-21(33)25-17(26(18)36)11-16-14(23(25)13-5-8-20(32)19(30)10-13)6-7-15-24(16)28(38)31(27(15)37)9-3-1-2-4-22(34)35/h5-6,8,10,12,15-16,23-24,32H,1-4,7,9,11H2,(H,34,35)
• InChIKey: IHIQOHFAYXTVOZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.41
LogP ≤ 5	3.94
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid (CID 4165640) is 6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid.

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

The canonical SMILES for 6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)C2CC=C3C(c4ccc(O)c(F)c4)C4=C(CC3C2C1=O)C(=O)C(Br)=CC4=O.

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

The InChIKey is IHIQOHFAYXTVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFNO7/c29-18-12-21(33)25-17(26(18)36)11-16-14(23(25)13-5-8-20(32)19(30)10-13)6-7-15-24(16)28(38)31(27(15)37)9-3-1-2-4-22(34)35/h5-6,8,10,12,15-16,23-24,32H,1-4,7,9,11H2,(H,34,35).

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

6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid has a molecular weight of 586.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-bromo-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 4165640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).