2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione

C21H11ClN2O3 — CID 132797663

IUPAC2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C21H11ClN2O3/c22-13-8-9-18-17(11-13)23-19(27-18)12-4-3-5-14(10-12)24-20(25)15-6-1-2-7-16(15)21(24)26/h1-11H
InChIKeyCWYGNIBUOQHLBV-UHFFFAOYSA-N
MW374.78 g/mol
LogP4.95
Rot. Bonds2

About 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione

2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 132797663) has the molecular formula C21H11ClN2O3 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
PubChem CID132797663
Molecular FormulaC21H11ClN2O3
Molecular Weight374.78 g/mol
Exact Mass374.05
IUPAC Name2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2nc3cc(Cl)ccc3o2)c1
InChIInChI=1S/C21H11ClN2O3/c22-13-8-9-18-17(11-13)23-19(27-18)12-4-3-5-14(10-12)24-20(25)15-6-1-2-7-16(15)21(24)26/h1-11H
InChIKeyCWYGNIBUOQHLBV-UHFFFAOYSA-N
XLogP4.95
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.95
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

5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677456
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
CID 168517971
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3681284
5-(5-chloro-1,3-benzoxazol-2-yl)-3-(2-chlorophenyl)-1-phenylpyridin-2-one
CID 22319164
5-(5-chloro-1,3-benzoxazol-2-yl)-2-(2,4-dimethylphenyl)isoindole-1,3-dione
CID 3900436
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]isoindole-1,3-dione
CID 19324413
N-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]formamide
CID 168652707
5-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)-2-(2-phenylphenyl)isoindole-1,3-dione
CID 2222671
2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
CID 3644585

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione (CID 132797663) is 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-c2nc3cc(Cl)ccc3o2)c1.
What is the InChIKey of 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is CWYGNIBUOQHLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN2O3/c22-13-8-9-18-17(11-13)23-19(27-18)12-4-3-5-14(10-12)24-20(25)15-6-1-2-7-16(15)21(24)26/h1-11H.
What are the key properties of 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione?
2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 374.78 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 132797663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).