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]butanoic acid

C28H26BrNO8 — CID 5085281

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]butanoic 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]butanoic acid (PubChem CID 5085281) has the molecular formula C28H26BrNO8 and a molecular weight of 584.42 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]butanoic 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]butanoic acid
• PubChem CID: 5085281
• Molecular Formula: C28H26BrNO8
• Molecular Weight: 584.42 g/mol
• Exact Mass: 583.08
• 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]butanoic acid
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O
• InChI: InChI=1S/C28H26BrNO8/c1-2-38-20-6-3-5-14(26(20)35)22-13-8-9-15-23(28(37)30(27(15)36)10-4-7-21(32)33)16(13)11-17-24(22)19(31)12-18(29)25(17)34/h3,5-6,8,12,15-16,22-23,35H,2,4,7,9-11H2,1H3,(H,32,33)
• InChIKey: NVVDBMUFICJGTK-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]butanoic 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]butanoic acid (CID 5085281) 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]butanoic 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]butanoic 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]butanoic acid is CCOc1cccc(C2C3=CCC4C(=O)N(CCCC(=O)O)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]butanoic acid?

The InChIKey is NVVDBMUFICJGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO8/c1-2-38-20-6-3-5-14(26(20)35)22-13-8-9-15-23(28(37)30(27(15)36)10-4-7-21(32)33)16(13)11-17-24(22)19(31)12-18(29)25(17)34/h3,5-6,8,12,15-16,22-23,35H,2,4,7,9-11H2,1H3,(H,32,33).

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]butanoic 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]butanoic acid has a molecular weight of 584.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]butanoic acid is sourced from PubChem (CID 5085281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).