2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione

C19H16N2O4 — CID 2089189

IUPAC2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21
InChIInChI=1S/C19H16N2O4/c22-17-13-7-1-2-8-14(13)18(23)21(17)12-6-5-11-20-15-9-3-4-10-16(15)25-19(20)24/h1-4,7-10H,5-6,11-12H2
InChIKeyYHUUYPXXJBCITQ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.67
Rot. Bonds5

About 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione

2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione (PubChem CID 2089189) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione
PubChem CID2089189
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21
InChIInChI=1S/C19H16N2O4/c22-17-13-7-1-2-8-14(13)18(23)21(17)12-6-5-11-20-15-9-3-4-10-16(15)25-19(20)24/h1-4,7-10H,5-6,11-12H2
InChIKeyYHUUYPXXJBCITQ-UHFFFAOYSA-N
XLogP2.67
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione (CID 2089189) is 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCn1c(=O)oc2ccccc21.
What is the InChIKey of 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione?
The InChIKey is YHUUYPXXJBCITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-17-13-7-1-2-8-14(13)18(23)21(17)12-6-5-11-20-15-9-3-4-10-16(15)25-19(20)24/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione?
2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione has a molecular weight of 336.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 2089189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).