2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione

C21H11FN2O3 — CID 3644585

IUPAC2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
SMILESO=C1c2cccc(F)c2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H11FN2O3/c22-15-5-3-4-14-18(15)21(26)24(20(14)25)13-10-8-12(9-11-13)19-23-16-6-1-2-7-17(16)27-19/h1-11H
InChIKeyWEEANOFUIRIAHO-UHFFFAOYSA-N
MW358.33 g/mol
LogP4.43
Rot. Bonds2

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione

2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione (PubChem CID 3644585) has the molecular formula C21H11FN2O3 and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
PubChem CID3644585
Molecular FormulaC21H11FN2O3
Molecular Weight358.33 g/mol
Exact Mass358.08
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
SMILESO=C1c2cccc(F)c2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H11FN2O3/c22-15-5-3-4-14-18(15)21(26)24(20(14)25)13-10-8-12(9-11-13)19-23-16-6-1-2-7-17(16)27-19/h1-11H
InChIKeyWEEANOFUIRIAHO-UHFFFAOYSA-N
XLogP4.43
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 54.43
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 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione (CID 3644585) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione is O=C1c2cccc(F)c2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione?
The InChIKey is WEEANOFUIRIAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11FN2O3/c22-15-5-3-4-14-18(15)21(26)24(20(14)25)13-10-8-12(9-11-13)19-23-16-6-1-2-7-17(16)27-19/h1-11H.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione?
2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione has a molecular weight of 358.33 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione is sourced from PubChem (CID 3644585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).