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

C42H32FNO5 — CID 3401081

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

2-(4-ethenylphenyl)-6-(3-fluoro-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 3401081) has the molecular formula C42H32FNO5 and a molecular weight of 649.72 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)-6-(3-fluoro-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-(4-ethenylphenyl)-6-(3-fluoro-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: 3401081
• Molecular Formula: C42H32FNO5
• Molecular Weight: 649.72 g/mol
• Exact Mass: 649.23
• IUPAC Name: 2-(4-ethenylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
• SMILES: C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4ccc(O)c(F)c4)C3C2=O)cc1
• InChI: InChI=1S/C42H32FNO5/c1-2-24-13-16-28(17-14-24)44-40(48)30-19-18-29-32(37(30)41(44)49)22-33-39(47)31(25-9-5-3-6-10-25)23-36(46)42(33,27-11-7-4-8-12-27)38(29)26-15-20-35(45)34(43)21-26/h2-18,20-21,23,30,32-33,37-38,45H,1,19,22H2
• InChIKey: OGURPJWEYHHPBC-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-ethenylphenyl)-6-(3-fluoro-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-(4-ethenylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 3401081) is 2-(4-ethenylphenyl)-6-(3-fluoro-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-(4-ethenylphenyl)-6-(3-fluoro-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-(4-ethenylphenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is C=Cc1ccc(N2C(=O)C3CC=C4C(CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C4c4ccc(O)c(F)c4)C3C2=O)cc1.

What is the InChIKey of 2-(4-ethenylphenyl)-6-(3-fluoro-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 OGURPJWEYHHPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32FNO5/c1-2-24-13-16-28(17-14-24)44-40(48)30-19-18-29-32(37(30)41(44)49)22-33-39(47)31(25-9-5-3-6-10-25)23-36(46)42(33,27-11-7-4-8-12-27)38(29)26-15-20-35(45)34(43)21-26/h2-18,20-21,23,30,32-33,37-38,45H,1,19,22H2.

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

2-(4-ethenylphenyl)-6-(3-fluoro-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 649.72 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethenylphenyl)-6-(3-fluoro-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 3401081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).