(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C36H39FN2O6 — CID 23890407

About (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23890407) has the molecular formula C36H39FN2O6 and a molecular weight of 614.71 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 23890407
• Molecular Formula: C36H39FN2O6
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.28
• IUPAC Name: (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO
• InChI: InChI=1S/C36H39FN2O6/c1-2-6-22(17-23-10-15-31(42)30(37)18-23)9-16-32(43)33-24(20-40)19-28-34(29(33)21-41)36(45)39(35(28)44)27-13-11-26(12-14-27)38-25-7-4-3-5-8-25/h3-5,7-8,10-15,17-18,28-29,32,34,38,40-43H,2,6,9,16,19-21H2,1H3/b22-17+/t28-,29+,32-,34-/m1/s1
• InChIKey: MVYRDLMNQAEABM-AQOINTCQSA-N
• XLogP: 5.71
• TPSA: 130.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
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 (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23890407) is (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1ccc(O)c(F)c1)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@H]2[C@H]1CO.

What is the InChIKey of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is MVYRDLMNQAEABM-AQOINTCQSA-N. The full InChI is InChI=1S/C36H39FN2O6/c1-2-6-22(17-23-10-15-31(42)30(37)18-23)9-16-32(43)33-24(20-40)19-28-34(29(33)21-41)36(45)39(35(28)44)27-13-11-26(12-14-27)38-25-7-4-3-5-8-25/h3-5,7-8,10-15,17-18,28-29,32,34,38,40-43H,2,6,9,16,19-21H2,1H3/b22-17+/t28-,29+,32-,34-/m1/s1.

What are the key properties of (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 614.71 g/mol, XLogP of 5.71, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23890407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).