3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid

C41H30BrNO7 — CID 5086772

About 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid

3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid (PubChem CID 5086772) has the molecular formula C41H30BrNO7 and a molecular weight of 728.60 g/mol. Its IUPAC name is 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
• PubChem CID: 5086772
• Molecular Formula: C41H30BrNO7
• Molecular Weight: 728.60 g/mol
• Exact Mass: 727.12
• IUPAC Name: 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4cc(Br)ccc4O)C3C2=O)c1
• InChI: InChI=1S/C41H30BrNO7/c42-25-14-17-33(44)31(19-25)36-27-15-16-28-35(39(48)43(38(28)47)26-13-7-10-23(18-26)40(49)50)30(27)20-32-37(46)29(22-8-3-1-4-9-22)21-34(45)41(32,36)24-11-5-2-6-12-24/h1-15,17-19,21,28,30,32,35-36,44H,16,20H2,(H,49,50)
• InChIKey: OEMKFGQRQKICMT-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.60
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid (CID 5086772) is 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4cc(Br)ccc4O)C3C2=O)c1.

What is the InChIKey of 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

The InChIKey is OEMKFGQRQKICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30BrNO7/c42-25-14-17-33(44)31(19-25)36-27-15-16-28-35(39(48)43(38(28)47)26-13-7-10-23(18-26)40(49)50)30(27)20-32-37(46)29(22-8-3-1-4-9-22)21-34(45)41(32,36)24-11-5-2-6-12-24/h1-15,17-19,21,28,30,32,35-36,44H,16,20H2,(H,49,50).

What are the key properties of 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid?

3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid has a molecular weight of 728.60 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 5086772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).