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

C26H18F3N3O3 — CID 2972435

IUPAC2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESCCC(c1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H18F3N3O3/c1-2-21(32-23(33)17-10-3-4-11-18(17)24(32)34)22-30-20-13-6-5-12-19(20)25(35)31(22)16-9-7-8-15(14-16)26(27,28)29/h3-14,21H,2H2,1H3
InChIKeyIZSPZQQPILVGQT-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.15
Rot. Bonds4

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

2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione (PubChem CID 2972435) has the molecular formula C26H18F3N3O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
PubChem CID2972435
Molecular FormulaC26H18F3N3O3
Molecular Weight477.44 g/mol
Exact Mass477.13
IUPAC Name2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione
SMILESCCC(c1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H18F3N3O3/c1-2-21(32-23(33)17-10-3-4-11-18(17)24(32)34)22-30-20-13-6-5-12-19(20)25(35)31(22)16-9-7-8-15(14-16)26(27,28)29/h3-14,21H,2H2,1H3
InChIKeyIZSPZQQPILVGQT-UHFFFAOYSA-N
XLogP5.15
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(1R)-1-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]isoindole-1,3-dione
CID 1249694
2-[1-(4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]isoindole-1,3-dione
CID 2973126
2-[(1S)-1-[3-(6-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
CID 94589126
2-[(1R)-1-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione
CID 94589125
N-[2-(dimethylamino)ethyl]-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylbutanamide
CID 42735233
N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42715735
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-ethyl-3-(trifluoromethyl)benzamide
CID 4214005
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
CID 42735235
2-[(E)-2-pyridin-4-ylethenyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 6138619
3-(3,5-dimethylphenyl)-2-[(Z)-2-[3-(trifluoromethyl)phenyl]ethenyl]quinazolin-4-one
CID 20966874
N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4561999
6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 1070659

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione (CID 2972435) is 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione is CCC(c1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
The InChIKey is IZSPZQQPILVGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O3/c1-2-21(32-23(33)17-10-3-4-11-18(17)24(32)34)22-30-20-13-6-5-12-19(20)25(35)31(22)16-9-7-8-15(14-16)26(27,28)29/h3-14,21H,2H2,1H3.
What are the key properties of 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione?
2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione has a molecular weight of 477.44 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 2972435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).