6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione

C20H12F3NO3 — CID 19353304

IUPAC6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCOc1ccc2cc3c(c(-c4ccc(C(F)(F)F)cc4)c2c1)C(=O)NC3=O
InChIInChI=1S/C20H12F3NO3/c1-27-13-7-4-11-8-15-17(19(26)24-18(15)25)16(14(11)9-13)10-2-5-12(6-3-10)20(21,22)23/h2-9H,1H3,(H,24,25,26)
InChIKeyAKLAOYAQSZDNMD-UHFFFAOYSA-N
MW371.31 g/mol
LogP4.42
Rot. Bonds2

About 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione

6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione (PubChem CID 19353304) has the molecular formula C20H12F3NO3 and a molecular weight of 371.31 g/mol. Its IUPAC name is 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
PubChem CID19353304
Molecular FormulaC20H12F3NO3
Molecular Weight371.31 g/mol
Exact Mass371.08
IUPAC Name6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione
SMILESCOc1ccc2cc3c(c(-c4ccc(C(F)(F)F)cc4)c2c1)C(=O)NC3=O
InChIInChI=1S/C20H12F3NO3/c1-27-13-7-4-11-8-15-17(19(26)24-18(15)25)16(14(11)9-13)10-2-5-12(6-3-10)20(21,22)23/h2-9H,1H3,(H,24,25,26)
InChIKeyAKLAOYAQSZDNMD-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
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 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The IUPAC name of 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione (CID 19353304) is 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione.
What is the SMILES notation for 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The canonical SMILES for 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione is COc1ccc2cc3c(c(-c4ccc(C(F)(F)F)cc4)c2c1)C(=O)NC3=O.
What is the InChIKey of 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
The InChIKey is AKLAOYAQSZDNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3NO3/c1-27-13-7-4-11-8-15-17(19(26)24-18(15)25)16(14(11)9-13)10-2-5-12(6-3-10)20(21,22)23/h2-9H,1H3,(H,24,25,26).
What are the key properties of 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione?
6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione has a molecular weight of 371.31 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[4-(trifluoromethyl)phenyl]benzo[f]isoindole-1,3-dione is sourced from PubChem (CID 19353304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).