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

C31H24BrNO9 — CID 5103285

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

4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (PubChem CID 5103285) has the molecular formula C31H24BrNO9 and a molecular weight of 634.44 g/mol. Its IUPAC name is 4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• PubChem CID: 5103285
• Molecular Formula: C31H24BrNO9
• Molecular Weight: 634.44 g/mol
• Exact Mass: 633.06
• IUPAC Name: 4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O
• InChI: InChI=1S/C31H24BrNO9/c1-2-42-23-5-3-4-16(28(23)37)24-14-8-9-17-25(18(14)11-19-26(24)22(35)12-20(32)27(19)36)30(39)33(29(17)38)13-6-7-15(31(40)41)21(34)10-13/h3-8,10,12,17-18,24-25,34,37H,2,9,11H2,1H3,(H,40,41)
• InChIKey: WLTKQCSQQQUZLT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 158.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.44
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid (CID 5103285) is 4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid.

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

The canonical SMILES for 4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(C(=O)O)c(O)c5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O.

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

The InChIKey is WLTKQCSQQQUZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrNO9/c1-2-42-23-5-3-4-16(28(23)37)24-14-8-9-17-25(18(14)11-19-26(24)22(35)12-20(32)27(19)36)30(39)33(29(17)38)13-6-7-15(31(40)41)21(34)10-13/h3-8,10,12,17-18,24-25,34,37H,2,9,11H2,1H3,(H,40,41).

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

4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid has a molecular weight of 634.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5103285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).