5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione

C20H12F3NO3 — CID 155562571

IUPAC5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(c1ccccc1C(F)(F)F)C3=O
InChIInChI=1S/C20H12F3NO3/c1-27-17-8-4-5-11-9-13-14(10-12(11)17)19(26)24(18(13)25)16-7-3-2-6-15(16)20(21,22)23/h2-10H,1H3
InChIKeyCNHUJUUSKYQHRP-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.67
Rot. Bonds2

About 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione

5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione (PubChem CID 155562571) has the molecular formula C20H12F3NO3 and a molecular weight of 371.31 g/mol. Its IUPAC name is 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
PubChem CID155562571
Molecular FormulaC20H12F3NO3
Molecular Weight371.31 g/mol
Exact Mass371.08
IUPAC Name5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(c1ccccc1C(F)(F)F)C3=O
InChIInChI=1S/C20H12F3NO3/c1-27-17-8-4-5-11-9-13-14(10-12(11)17)19(26)24(18(13)25)16-7-3-2-6-15(16)20(21,22)23/h2-10H,1H3
InChIKeyCNHUJUUSKYQHRP-UHFFFAOYSA-N
XLogP4.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione (CID 155562571) is 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione is COc1cccc2cc3c(cc12)C(=O)N(c1ccccc1C(F)(F)F)C3=O.
What is the InChIKey of 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The InChIKey is CNHUJUUSKYQHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3/c1-27-17-8-4-5-11-9-13-14(10-12(11)17)19(26)24(18(13)25)16-7-3-2-6-15(16)20(21,22)23/h2-10H,1H3.
What are the key properties of 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione has a molecular weight of 371.31 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[2-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155562571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).