2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C38H31NO7 — CID 4575162

About 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4575162) has the molecular formula C38H31NO7 and a molecular weight of 613.67 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4575162
• Molecular Formula: C38H31NO7
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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(c1ccc(OCCO)cc1)C1=CCC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C3C1C2
• InChI: InChI=1S/C38H31NO7/c1-21-19-31(41)30-20-29-27(32(34(30)35(21)42)22-9-13-26(14-10-22)46-18-17-40)15-16-28-33(29)38(45)39(37(28)44)25-11-7-24(8-12-25)36(43)23-5-3-2-4-6-23/h2-15,19,28-29,32-33,40H,16-18,20H2,1H3
• InChIKey: DZZZBQBTDYDHSH-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4575162) is 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-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(c1ccc(OCCO)cc1)C1=CCC3C(=O)N(c4ccc(C(=O)c5ccccc5)cc4)C(=O)C3C1C2.

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

The InChIKey is DZZZBQBTDYDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO7/c1-21-19-31(41)30-20-29-27(32(34(30)35(21)42)22-9-13-26(14-10-22)46-18-17-40)15-16-28-33(29)38(45)39(37(28)44)25-11-7-24(8-12-25)36(43)23-5-3-2-4-6-23/h2-15,19,28-29,32-33,40H,16-18,20H2,1H3.

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

2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 613.67 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4575162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).