5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C50H28F6N2O4 — CID 139094581

IUPAC5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3ccc4ccccc4c3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1.O=C1c2ccc(-c3ccc4ccccc4c3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C25H14F3NO2/c2*26-25(27,28)19-8-10-20(11-9-19)29-23(30)21-12-7-18(14-22(21)24(29)31)17-6-5-15-3-1-2-4-16(15)13-17/h2*1-14H
InChIKeyZRZVJBQRTLUDJC-UHFFFAOYSA-N
MW834.77 g/mol
LogP12.65
Rot. Bonds4

About 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 139094581) has the molecular formula C50H28F6N2O4 and a molecular weight of 834.77 g/mol. Its IUPAC name is 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID139094581
Molecular FormulaC50H28F6N2O4
Molecular Weight834.77 g/mol
Exact Mass834.20
IUPAC Name5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3ccc4ccccc4c3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1.O=C1c2ccc(-c3ccc4ccccc4c3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/2C25H14F3NO2/c2*26-25(27,28)19-8-10-20(11-9-19)29-23(30)21-12-7-18(14-22(21)24(29)31)17-6-5-15-3-1-2-4-16(15)13-17/h2*1-14H
InChIKeyZRZVJBQRTLUDJC-UHFFFAOYSA-N
XLogP12.65
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.77
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[4-(1,3-Dioxoisoindol-2-yl)phenyl]diselanyl]phenyl]isoindole-1,3-dione
CID 155531138
2,8-bis(2,4-dimethylphenyl)-5-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydro-6,10-ethenoisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone
CID 4206649
2-[[4-[2-[4-[4-(Trifluoromethyl)phenyl]piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469931
N,N'-(Methylenedi-p-phenylene)diphthalimide
CID 261847
2,4-diphenyl-1H-benzo[f]isoindole-1,3(2H)-dione
CID 12254618
2-[1-[2-(1,3-Dioxoisoindol-2-yl)-9,10-dioxo-anthracen-1-yl]-9,10-dioxo-anthracen-2-yl]isoindole-1,3-dione
CID 271598
2,8-bis(4-methylphenyl)-5-phenyl-3a,4,6,6a,9a,10,10a,10b-octahydro-6,10-ethenoisoindolo[5,6-e]isoindole-1,3,7,9(2H,8H)-tetrone
CID 3119624
2-N-[4-[3-(trifluoromethyl)phenyl]phenyl]naphthalene-2,6-dicarboxamide
CID 57394359
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]benzamide
CID 168284410
5,5'-carbonylbis[2-(3-acetylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 1039702
5,5'-carbonylbis[2-(3,4-dimethylphenyl)-1H-isoindole-1,3(2H)-dione]
CID 2832507
2-(2-Methylphenyl)-5-[2-(2-methylphenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 1039704

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 139094581) is 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccc(-c3ccc4ccccc4c3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1.O=C1c2ccc(-c3ccc4ccccc4c3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is ZRZVJBQRTLUDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H14F3NO2/c2*26-25(27,28)19-8-10-20(11-9-19)29-23(30)21-12-7-18(14-22(21)24(29)31)17-6-5-15-3-1-2-4-16(15)13-17/h2*1-14H.
What are the key properties of 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 834.77 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 139094581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).