2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C35H27BrN2O5 — CID 5060741

About 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 5060741) has the molecular formula C35H27BrN2O5 and a molecular weight of 635.51 g/mol. Its IUPAC name is 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 5060741
• Molecular Formula: C35H27BrN2O5
• Molecular Weight: 635.51 g/mol
• Exact Mass: 634.11
• IUPAC Name: 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CC1=CC(=O)C2=C(C1=O)C(c1cc(Br)ccc1O)C1=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C1C2
• InChI: InChI=1S/C35H27BrN2O5/c1-18-15-29(40)27-17-25-23(30(32(27)33(18)41)26-16-19(36)7-14-28(26)39)12-13-24-31(25)35(43)38(34(24)42)22-10-8-21(9-11-22)37-20-5-3-2-4-6-20/h2-12,14-16,24-25,30-31,37,39H,13,17H2,1H3
• InChIKey: QHGPFDFEJRBHPA-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.51
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 5060741) is 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)C(c1cc(Br)ccc1O)C1=CCC3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)C3C1C2.

What is the InChIKey of 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is QHGPFDFEJRBHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BrN2O5/c1-18-15-29(40)27-17-25-23(30(32(27)33(18)41)26-16-19(36)7-14-28(26)39)12-13-24-31(25)35(43)38(34(24)42)22-10-8-21(9-11-22)37-20-5-3-2-4-6-20/h2-12,14-16,24-25,30-31,37,39H,13,17H2,1H3.

What are the key properties of 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 635.51 g/mol, XLogP of 6.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 5060741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).