2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C36H25BrN2O7 — CID 4525590

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4525590) has the molecular formula C36H25BrN2O7 and a molecular weight of 677.51 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4525590
• Molecular Formula: C36H25BrN2O7
• Molecular Weight: 677.51 g/mol
• Exact Mass: 676.08
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: COc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1
• InChI: InChI=1S/C36H25BrN2O7/c1-45-19-10-13-27(40)23(14-19)30-20-11-12-21-31(22(20)15-24-32(30)28(41)16-25(37)33(24)42)36(44)39(35(21)43)18-8-6-17(7-9-18)34-38-26-4-2-3-5-29(26)46-34/h2-11,13-14,16,21-22,30-31,40H,12,15H2,1H3
• InChIKey: FPEGDROXNDEAKH-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 127.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.51
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
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 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4525590) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is COc1ccc(O)c(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3=C2C(=O)C=C(Br)C3=O)c1.

What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is FPEGDROXNDEAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BrN2O7/c1-45-19-10-13-27(40)23(14-19)30-20-11-12-21-31(22(20)15-24-32(30)28(41)16-25(37)33(24)42)36(44)39(35(21)43)18-8-6-17(7-9-18)34-38-26-4-2-3-5-29(26)46-34/h2-11,13-14,16,21-22,30-31,40H,12,15H2,1H3.

What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 677.51 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-9-bromo-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4525590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).