3-[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]benzoic acid

C29H19BrFNO7 — CID 5173150

About 3-[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]benzoic acid

3-[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]benzoic acid (PubChem CID 5173150) has the molecular formula C29H19BrFNO7 and a molecular weight of 592.37 g/mol. Its IUPAC name is 3-[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]benzoic acid.

Molecular Properties

• Compound Name: 3-[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]benzoic acid
• PubChem CID: 5173150
• Molecular Formula: C29H19BrFNO7
• Molecular Weight: 592.37 g/mol
• Exact Mass: 591.03
• IUPAC Name: 3-[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]benzoic acid
• SMILES: O=C1C=C(Br)C(=O)C2=C1C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C1C2
• InChI: InChI=1S/C29H19BrFNO7/c30-19-11-21(33)24-18(25(19)34)10-17-14(22(24)15-5-2-6-20(31)26(15)35)7-8-16-23(17)28(37)32(27(16)36)13-4-1-3-12(9-13)29(38)39/h1-7,9,11,16-17,22-23,35H,8,10H2,(H,38,39)
• InChIKey: QXMVQNKQUWQPHK-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.37
LogP ≤ 5	4.20
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 3-[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]benzoic acid?

The IUPAC name of 3-[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]benzoic acid (CID 5173150) is 3-[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]benzoic acid.

What is the SMILES notation for 3-[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]benzoic acid?

The canonical SMILES for 3-[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]benzoic acid is O=C1C=C(Br)C(=O)C2=C1C(c1cccc(F)c1O)C1=CCC3C(=O)N(c4cccc(C(=O)O)c4)C(=O)C3C1C2.

What is the InChIKey of 3-[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]benzoic acid?

The InChIKey is QXMVQNKQUWQPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BrFNO7/c30-19-11-21(33)24-18(25(19)34)10-17-14(22(24)15-5-2-6-20(31)26(15)35)7-8-16-23(17)28(37)32(27(16)36)13-4-1-3-12(9-13)29(38)39/h1-7,9,11,16-17,22-23,35H,8,10H2,(H,38,39).

What are the key properties of 3-[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]benzoic acid?

3-[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]benzoic acid has a molecular weight of 592.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]benzoic acid is sourced from PubChem (CID 5173150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).