2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione

C25H14BrCl2F3N2O3 — CID 87225633

IUPAC2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C25H14BrCl2F3N2O3/c26-20-7-13(5-6-14(20)12-33-22(34)18-3-1-2-4-19(18)23(33)35)21-11-24(36-32-21,25(29,30)31)15-8-16(27)10-17(28)9-15/h1-10H,11-12H2
InChIKeyZKKXSGJDEFHLPO-UHFFFAOYSA-N
MW598.20 g/mol
LogP7.13
Rot. Bonds4

About 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione

2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 87225633) has the molecular formula C25H14BrCl2F3N2O3 and a molecular weight of 598.20 g/mol. Its IUPAC name is 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione
PubChem CID87225633
Molecular FormulaC25H14BrCl2F3N2O3
Molecular Weight598.20 g/mol
Exact Mass595.95
IUPAC Name2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C25H14BrCl2F3N2O3/c26-20-7-13(5-6-14(20)12-33-22(34)18-3-1-2-4-19(18)23(33)35)21-11-24(36-32-21,25(29,30)31)15-8-16(27)10-17(28)9-15/h1-10H,11-12H2
InChIKeyZKKXSGJDEFHLPO-UHFFFAOYSA-N
XLogP7.13
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.20
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione (CID 87225633) is 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is ZKKXSGJDEFHLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrCl2F3N2O3/c26-20-7-13(5-6-14(20)12-33-22(34)18-3-1-2-4-19(18)23(33)35)21-11-24(36-32-21,25(29,30)31)15-8-16(27)10-17(28)9-15/h1-10H,11-12H2.
What are the key properties of 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 598.20 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 87225633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).