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

C37H32N2O7 — CID 5128672

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

6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (PubChem CID 5128672) has the molecular formula C37H32N2O7 and a molecular weight of 616.67 g/mol. Its IUPAC name is 6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
• PubChem CID: 5128672
• Molecular Formula: C37H32N2O7
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.22
• IUPAC Name: 6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C37H32N2O7/c1-2-46-29-17-21(13-16-28(29)40)32-23-14-15-24-31(35(44)39(34(24)43)36(38)45)26(23)18-27-33(42)25(20-9-5-3-6-10-20)19-30(41)37(27,32)22-11-7-4-8-12-22/h3-14,16-17,19,24,26-27,31-32,40H,2,15,18H2,1H3,(H2,38,45)
• InChIKey: UCEUQAINFCGASE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide (CID 5128672) is 6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide.

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

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

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

The InChIKey is UCEUQAINFCGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O7/c1-2-46-29-17-21(13-16-28(29)40)32-23-14-15-24-31(35(44)39(34(24)43)36(38)45)26(23)18-27-33(42)25(20-9-5-3-6-10-20)19-30(41)37(27,32)22-11-7-4-8-12-22/h3-14,16-17,19,24,26-27,31-32,40H,2,15,18H2,1H3,(H2,38,45).

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

6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide has a molecular weight of 616.67 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-ethoxy-4-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide is sourced from PubChem (CID 5128672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).