methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate

C48H33F3N2O6 — CID 148992430

About methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate

methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate (PubChem CID 148992430) has the molecular formula C48H33F3N2O6 and a molecular weight of 790.79 g/mol. Its IUPAC name is methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate
• PubChem CID: 148992430
• Molecular Formula: C48H33F3N2O6
• Molecular Weight: 790.79 g/mol
• Exact Mass: 790.23
• IUPAC Name: methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate
• SMILES: COC(=O)c1cccc2c1-c1ccccc1C2(c1ccc(C)cc1)c1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)cc1
• InChI: InChI=1S/C48H33F3N2O6/c1-26-12-14-27(15-13-26)47(38-10-6-5-8-34(38)40-35(45(58)59-4)9-7-11-39(40)47)28-16-20-31(21-17-28)53-43(56)33-23-19-30(25-37(33)44(53)57)46(2,48(49,50)51)29-18-22-32-36(24-29)42(55)52(3)41(32)54/h5-25H,1-4H3
• InChIKey: PXYRCVHBXHJKNP-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.79
LogP ≤ 5	9.04
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 methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate?

The IUPAC name of methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate (CID 148992430) is methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate.

What is the SMILES notation for methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate?

The canonical SMILES for methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate is COC(=O)c1cccc2c1-c1ccccc1C2(c1ccc(C)cc1)c1ccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(C)C5=O)C(F)(F)F)cc3C2=O)cc1.

What is the InChIKey of methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate?

The InChIKey is PXYRCVHBXHJKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33F3N2O6/c1-26-12-14-27(15-13-26)47(38-10-6-5-8-34(38)40-35(45(58)59-4)9-7-11-39(40)47)28-16-20-31(21-17-28)53-43(56)33-23-19-30(25-37(33)44(53)57)46(2,48(49,50)51)29-18-22-32-36(24-29)42(55)52(3)41(32)54/h5-25H,1-4H3.

What are the key properties of methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate?

methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate has a molecular weight of 790.79 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[4-[1,3-dioxo-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindol-2-yl]phenyl]-9-(4-methylphenyl)fluorene-4-carboxylate is sourced from PubChem (CID 148992430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).