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

C42H34N2O8 — CID 4575837

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

6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4575837) has the molecular formula C42H34N2O8 and a molecular weight of 694.74 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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: 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• PubChem CID: 4575837
• Molecular Formula: C42H34N2O8
• Molecular Weight: 694.74 g/mol
• Exact Mass: 694.23
• IUPAC Name: 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C42H34N2O8/c1-2-52-35-20-25(16-19-34(35)45)38-29-17-18-30-37(41(49)43(40(30)48)27-14-9-15-28(21-27)44(50)51)32(29)22-33-39(47)31(24-10-5-3-6-11-24)23-36(46)42(33,38)26-12-7-4-8-13-26/h3-17,19-21,23,30,32-33,37-38,45H,2,18,22H2,1H3
• InChIKey: ATPJGWWETODHPJ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 144.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.74
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4575837) is 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O.

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

The InChIKey is ATPJGWWETODHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2O8/c1-2-52-35-20-25(16-19-34(35)45)38-29-17-18-30-37(41(49)43(40(30)48)27-14-9-15-28(21-27)44(50)51)32(29)22-33-39(47)31(24-10-5-3-6-11-24)23-36(46)42(33,38)26-12-7-4-8-13-26/h3-17,19-21,23,30,32-33,37-38,45H,2,18,22H2,1H3.

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

6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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 694.74 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-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 4575837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).