2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C43H37NO6 — CID 4046757

About 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4046757) has the molecular formula C43H37NO6 and a molecular weight of 663.77 g/mol. Its IUPAC name is 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4046757
• Molecular Formula: C43H37NO6
• Molecular Weight: 663.77 g/mol
• Exact Mass: 663.26
• IUPAC Name: 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C43H37NO6/c1-2-50-36-22-28(18-21-35(36)45)39-30-19-20-31-38(42(49)44(41(31)48)25-26-12-6-3-7-13-26)33(30)23-34-40(47)32(27-14-8-4-9-15-27)24-37(46)43(34,39)29-16-10-5-11-17-29/h3-19,21-22,24,31,33-34,38-39,45H,2,20,23,25H2,1H3
• InChIKey: VDMRSOFTBSQFOH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.77
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The IUPAC name of 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4046757) is 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

What is the SMILES notation for 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The canonical SMILES for 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(Cc5ccccc5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O.

What is the InChIKey of 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

The InChIKey is VDMRSOFTBSQFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37NO6/c1-2-50-36-22-28(18-21-35(36)45)39-30-19-20-31-38(42(49)44(41(31)48)25-26-12-6-3-7-13-26)33(30)23-34-40(47)32(27-14-8-4-9-15-27)24-37(46)43(34,39)29-16-10-5-11-17-29/h3-19,21-22,24,31,33-34,38-39,45H,2,20,23,25H2,1H3.

What are the key properties of 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?

2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 663.77 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4046757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).