2-cyclohexyl-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

C42H41NO6 — CID 4671604

About 2-cyclohexyl-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-cyclohexyl-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 4671604) has the molecular formula C42H41NO6 and a molecular weight of 655.79 g/mol. Its IUPAC name is 2-cyclohexyl-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-cyclohexyl-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: 4671604
• Molecular Formula: C42H41NO6
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.29
• IUPAC Name: 2-cyclohexyl-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(C5CCCCC5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O
• InChI: InChI=1S/C42H41NO6/c1-2-49-35-22-26(18-21-34(35)44)38-29-19-20-30-37(41(48)43(40(30)47)28-16-10-5-11-17-28)32(29)23-33-39(46)31(25-12-6-3-7-13-25)24-36(45)42(33,38)27-14-8-4-9-15-27/h3-4,6-9,12-15,18-19,21-22,24,28,30,32-33,37-38,44H,2,5,10-11,16-17,20,23H2,1H3
• InChIKey: SRSLGRICQMBYEA-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	6.95
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-cyclohexyl-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-cyclohexyl-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 4671604) is 2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C5CCCCC5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)ccc1O.

What is the InChIKey of 2-cyclohexyl-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 SRSLGRICQMBYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41NO6/c1-2-49-35-22-26(18-21-34(35)44)38-29-19-20-30-37(41(48)43(40(30)47)28-16-10-5-11-17-28)32(29)23-33-39(46)31(25-12-6-3-7-13-25)24-36(45)42(33,38)27-14-8-4-9-15-27/h3-4,6-9,12-15,18-19,21-22,24,28,30,32-33,37-38,44H,2,5,10-11,16-17,20,23H2,1H3.

What are the key properties of 2-cyclohexyl-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-cyclohexyl-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 655.79 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-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 4671604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).