2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate

C22H11N2O5- — CID 3681284

IUPAC2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4o3)c1)C2=O
InChIInChI=1S/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)/p-1
InChIKeyDWCSLQKDICNPER-UHFFFAOYSA-M
MW383.34 g/mol
LogP2.66
Rot. Bonds3

About 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate

2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3681284) has the molecular formula C22H11N2O5- and a molecular weight of 383.34 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID3681284
Molecular FormulaC22H11N2O5-
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4o3)c1)C2=O
InChIInChI=1S/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)/p-1
InChIKeyDWCSLQKDICNPER-UHFFFAOYSA-M
XLogP2.66
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate (CID 3681284) is 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4o3)c1)C2=O.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DWCSLQKDICNPER-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12N2O5/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)/p-1.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate?
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 383.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3681284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).