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

C22H14N2O3 — CID 1364340

IUPAC5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione
SMILESCc1ccccc1N1C(=O)c2ccc(-c3nc4ccccc4o3)cc2C1=O
InChIInChI=1S/C22H14N2O3/c1-13-6-2-4-8-18(13)24-21(25)15-11-10-14(12-16(15)22(24)26)20-23-17-7-3-5-9-19(17)27-20/h2-12H,1H3
InChIKeyJQMWEFVBCHXYMQ-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.60
Rot. Bonds2

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

5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione (PubChem CID 1364340) has the molecular formula C22H14N2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione
PubChem CID1364340
Molecular FormulaC22H14N2O3
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione
SMILESCc1ccccc1N1C(=O)c2ccc(-c3nc4ccccc4o3)cc2C1=O
InChIInChI=1S/C22H14N2O3/c1-13-6-2-4-8-18(13)24-21(25)15-11-10-14(12-16(15)22(24)26)20-23-17-7-3-5-9-19(17)27-20/h2-12H,1H3
InChIKeyJQMWEFVBCHXYMQ-UHFFFAOYSA-N
XLogP4.60
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.60
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 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione (CID 1364340) is 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione is Cc1ccccc1N1C(=O)c2ccc(-c3nc4ccccc4o3)cc2C1=O.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione?
The InChIKey is JQMWEFVBCHXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3/c1-13-6-2-4-8-18(13)24-21(25)15-11-10-14(12-16(15)22(24)26)20-23-17-7-3-5-9-19(17)27-20/h2-12H,1H3.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione?
5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione has a molecular weight of 354.37 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-(2-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 1364340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).