9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide

C25H21BrN2O7 — CID 4318865

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

9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 4318865) has the molecular formula C25H21BrN2O7 and a molecular weight of 541.35 g/mol. Its IUPAC name is 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
• PubChem CID: 4318865
• Molecular Formula: C25H21BrN2O7
• Molecular Weight: 541.35 g/mol
• Exact Mass: 540.05
• IUPAC Name: 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1O
• InChI: InChI=1S/C25H21BrN2O7/c1-2-35-17-5-3-4-11(22(17)31)18-10-6-7-12-19(24(33)28(23(12)32)25(27)34)13(10)8-14-20(18)16(29)9-15(26)21(14)30/h3-6,9,12-13,18-19,31H,2,7-8H2,1H3,(H2,27,34)
• InChIKey: MUMJKURHQDNXAT-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.35
LogP ≤ 5	2.63
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 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide?

The IUPAC name of 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide (CID 4318865) is 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide.

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

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

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

The InChIKey is MUMJKURHQDNXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O7/c1-2-35-17-5-3-4-11(22(17)31)18-10-6-7-12-19(24(33)28(23(12)32)25(27)34)13(10)8-14-20(18)16(29)9-15(26)21(14)30/h3-6,9,12-13,18-19,31H,2,7-8H2,1H3,(H2,27,34).

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

9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 541.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-6-(3-ethoxy-2-hydroxyphenyl)-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 4318865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).