2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H31ClN2O7 — CID 5075869

About 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5075869) has the molecular formula C39H31ClN2O7 and a molecular weight of 675.14 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5075869
• Molecular Formula: C39H31ClN2O7
• Molecular Weight: 675.14 g/mol
• Exact Mass: 674.18
• IUPAC Name: 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(CO)o4)C3C2=O)cc1
• InChI: InChI=1S/C39H31ClN2O7/c1-21(44)22-10-12-25(13-11-22)41-35(45)29-16-15-28-30(33(29)37(41)47)19-31-36(46)42(26-9-5-8-24(40)18-26)38(48)39(31,23-6-3-2-4-7-23)34(28)32-17-14-27(20-43)49-32/h2-15,17-18,29-31,33-34,43H,16,19-20H2,1H3
• InChIKey: BFJRZAMJHKTILI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 125.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
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 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5075869) is 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(CO)o4)C3C2=O)cc1.

What is the InChIKey of 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is BFJRZAMJHKTILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31ClN2O7/c1-21(44)22-10-12-25(13-11-22)41-35(45)29-16-15-28-30(33(29)37(41)47)19-31-36(46)42(26-9-5-8-24(40)18-26)38(48)39(31,23-6-3-2-4-7-23)34(28)32-17-14-27(20-43)49-32/h2-15,17-18,29-31,33-34,43H,16,19-20H2,1H3.

What are the key properties of 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 675.14 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5075869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).