2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione

C18H14N2O3 — CID 168519933

IUPAC2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione
SMILESCCCc1nc2cc(N3C(=O)c4ccccc4C3=O)ccc2o1
InChIInChI=1S/C18H14N2O3/c1-2-5-16-19-14-10-11(8-9-15(14)23-16)20-17(21)12-6-3-4-7-13(12)18(20)22/h3-4,6-10H,2,5H2,1H3
InChIKeyYOUBMNPARBRWES-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.58
Rot. Bonds3

About 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione

2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione (PubChem CID 168519933) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione
PubChem CID168519933
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione
SMILESCCCc1nc2cc(N3C(=O)c4ccccc4C3=O)ccc2o1
InChIInChI=1S/C18H14N2O3/c1-2-5-16-19-14-10-11(8-9-15(14)23-16)20-17(21)12-6-3-4-7-13(12)18(20)22/h3-4,6-10H,2,5H2,1H3
InChIKeyYOUBMNPARBRWES-UHFFFAOYSA-N
XLogP3.58
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.58
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-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
2-[2-(5-tert-butyl-1,3-benzoxazol-2-yl)ethyl]isoindole-1,3-dione
CID 69233426
5-fluoro-2-propyl-1,3-benzoxazole
CID 82229772
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
2-propyl-5-(trifluoromethyl)-1,3-benzoxazole
CID 82231280
2-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]isoindole-1,3-dione
CID 168516646
2-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]isoindole-1,3-dione
CID 132797663
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
CID 168517971
2-butyl-5-pyrrolidin-1-yl-1,3-benzoxazole
CID 168514211
5-phenyl-2-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 91675035
2-propyl-3,1-benzoxazin-4-one
CID 823661

Frequently Asked Questions

What is the IUPAC name of 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione (CID 168519933) is 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione is CCCc1nc2cc(N3C(=O)c4ccccc4C3=O)ccc2o1.
What is the InChIKey of 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione?
The InChIKey is YOUBMNPARBRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-2-5-16-19-14-10-11(8-9-15(14)23-16)20-17(21)12-6-3-4-7-13(12)18(20)22/h3-4,6-10H,2,5H2,1H3.
What are the key properties of 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione?
2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione has a molecular weight of 306.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propyl-1,3-benzoxazol-5-yl)isoindole-1,3-dione is sourced from PubChem (CID 168519933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).