2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C40H30F3N3O5 — CID 90181073

About 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 90181073) has the molecular formula C40H30F3N3O5 and a molecular weight of 689.69 g/mol. Its IUPAC name is 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 90181073
• Molecular Formula: C40H30F3N3O5
• Molecular Weight: 689.69 g/mol
• Exact Mass: 689.21
• IUPAC Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: COc1ccc(N(c2ccc(C)cc2)c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C40H30F3N3O5/c1-23-5-9-26(10-6-23)45(28-15-17-30(51-4)18-16-28)27-11-13-29(14-12-27)46-37(49)32-20-8-25(22-34(32)38(46)50)39(2,40(41,42)43)24-7-19-31-33(21-24)36(48)44(3)35(31)47/h5-22H,1-4H3
• InChIKey: AUBAKFOBPFORLB-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 87.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.69
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 90181073) is 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is COc1ccc(N(c2ccc(C)cc2)c2ccc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)cc2)cc1.

What is the InChIKey of 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The InChIKey is AUBAKFOBPFORLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F3N3O5/c1-23-5-9-26(10-6-23)45(28-15-17-30(51-4)18-16-28)27-11-13-29(14-12-27)46-37(49)32-20-8-25(22-34(32)38(46)50)39(2,40(41,42)43)24-7-19-31-33(21-24)36(48)44(3)35(31)47/h5-22H,1-4H3.

What are the key properties of 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 689.69 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[1,1,1-trifluoro-2-[2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 90181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).