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

C22H14F3NO3 — CID 167530571

IUPAC5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C22H14F3NO3/c1-29-17-9-2-13(3-10-17)14-4-11-18-19(12-14)21(28)26(20(18)27)16-7-5-15(6-8-16)22(23,24)25/h2-12H,1H3
InChIKeyZYZANNKQWLTNMK-UHFFFAOYSA-N
MW397.35 g/mol
LogP5.18
Rot. Bonds3

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

5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 167530571) has the molecular formula C22H14F3NO3 and a molecular weight of 397.35 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID167530571
Molecular FormulaC22H14F3NO3
Molecular Weight397.35 g/mol
Exact Mass397.09
IUPAC Name5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C22H14F3NO3/c1-29-17-9-2-13(3-10-17)14-4-11-18-19(12-14)21(28)26(20(18)27)16-7-5-15(6-8-16)22(23,24)25/h2-12H,1H3
InChIKeyZYZANNKQWLTNMK-UHFFFAOYSA-N
XLogP5.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
1H-Isoindole-1,3(2H)-dione, 2-(4-methoxy-2-methylphenyl)-
CID 10492042
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
2-[2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192273
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
4-(4-methoxyphenyl)-N-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]benzamide
CID 21939950
2-[[4-[2-[4-(4-Methoxyphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469756
1-[(3,5-Dimethylphenyl)methyl]-5-(4-methoxyphenyl)indole-2,3-dione
CID 141372231
5-(4-Methoxyphenyl)-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 141372241
1-[(4-Methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]indole-2,3-dione
CID 141372246
5-(4-Methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-2,3-dione
CID 141372248

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 167530571) is 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is COc1ccc(-c2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is ZYZANNKQWLTNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO3/c1-29-17-9-2-13(3-10-17)14-4-11-18-19(12-14)21(28)26(20(18)27)16-7-5-15(6-8-16)22(23,24)25/h2-12H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 397.35 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 167530571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).