5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione

C23H15ClN2O3 — CID 3900436

IUPAC5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(-c4nc5cc(Cl)ccc5o4)cc3C2=O)c(C)c1
InChIInChI=1S/C23H15ClN2O3/c1-12-3-7-19(13(2)9-12)26-22(27)16-6-4-14(10-17(16)23(26)28)21-25-18-11-15(24)5-8-20(18)29-21/h3-11H,1-2H3
InChIKeyFVOPEWMTZIGSAT-UHFFFAOYSA-N
MW402.84 g/mol
LogP5.57
Rot. Bonds2

About 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione

5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione (PubChem CID 3900436) has the molecular formula C23H15ClN2O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
PubChem CID3900436
Molecular FormulaC23H15ClN2O3
Molecular Weight402.84 g/mol
Exact Mass402.08
IUPAC Name5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(-c4nc5cc(Cl)ccc5o4)cc3C2=O)c(C)c1
InChIInChI=1S/C23H15ClN2O3/c1-12-3-7-19(13(2)9-12)26-22(27)16-6-4-14(10-17(16)23(26)28)21-25-18-11-15(24)5-8-20(18)29-21/h3-11H,1-2H3
InChIKeyFVOPEWMTZIGSAT-UHFFFAOYSA-N
XLogP5.57
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.84
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663
5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione
CID 2222671
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]isoindole-1,3-dione
CID 168517054
2-(4-bromophenyl)-5-(5-tert-butyl-1,3-benzoxazol-2-yl)isoindole-1,3-dione
CID 17359523
3,4-dichloro-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 709008
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
5-chloro-2-(4-methylsulfonylphenyl)-1,3-benzoxazole
CID 67331973
5-(5-tert-butyl-1,3-benzoxazol-2-yl)-2-(2-ethoxyphenyl)isoindole-1,3-dione
CID 17359528
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
5-methyl-2-[4-methyl-3-(1,2,4-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 50849743
2-(2-amino-5-chlorophenyl)-5-methylisoindole-1,3-dione
CID 43345930

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione (CID 3900436) is 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(-c4nc5cc(Cl)ccc5o4)cc3C2=O)c(C)c1.
What is the InChIKey of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
The InChIKey is FVOPEWMTZIGSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O3/c1-12-3-7-19(13(2)9-12)26-22(27)16-6-4-14(10-17(16)23(26)28)21-25-18-11-15(24)5-8-20(18)29-21/h3-11H,1-2H3.
What are the key properties of 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione?
5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione has a molecular weight of 402.84 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 3900436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).