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

C23H11F3N2O4 — CID 1025934

IUPAC5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H11F3N2O4/c24-23(25,26)13-6-8-14(9-7-13)28-20(29)15-10-5-12(11-17(15)21(28)30)19-27-18-4-2-1-3-16(18)22(31)32-19/h1-11H
InChIKeyCBQMFJSGGPTLSN-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.67
Rot. Bonds2

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

5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 1025934) has the molecular formula C23H11F3N2O4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID1025934
Molecular FormulaC23H11F3N2O4
Molecular Weight436.35 g/mol
Exact Mass436.07
IUPAC Name5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H11F3N2O4/c24-23(25,26)13-6-8-14(9-7-13)28-20(29)15-10-5-12(11-17(15)21(28)30)19-27-18-4-2-1-3-16(18)22(31)32-19/h1-11H
InChIKeyCBQMFJSGGPTLSN-UHFFFAOYSA-N
XLogP4.67
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 1025934) is 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is CBQMFJSGGPTLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11F3N2O4/c24-23(25,26)13-6-8-14(9-7-13)28-20(29)15-10-5-12(11-17(15)21(28)30)19-27-18-4-2-1-3-16(18)22(31)32-19/h1-11H.
What are the key properties of 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 436.35 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-3,1-benzoxazin-2-yl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1025934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).