5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one

C28H21NO3 — CID 87868292

IUPAC5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C28H21NO3/c30-27-26-17-16-21(18-22(26)20-31-27)19-29-32-28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/b29-19-
InChIKeyUIXPJQVJHDTKFB-CEUNXORHSA-N
MW419.48 g/mol
LogP5.70
Rot. Bonds6

About 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one

5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one (PubChem CID 87868292) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one
PubChem CID87868292
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2cc(/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C28H21NO3/c30-27-26-17-16-21(18-22(26)20-31-27)19-29-32-28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/b29-19-
InChIKeyUIXPJQVJHDTKFB-CEUNXORHSA-N
XLogP5.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one (CID 87868292) is 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one is O=C1OCc2cc(/C=N\OC(c3ccccc3)(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one?
The InChIKey is UIXPJQVJHDTKFB-CEUNXORHSA-N. The full InChI is InChI=1S/C28H21NO3/c30-27-26-17-16-21(18-22(26)20-31-27)19-29-32-28(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/b29-19-.
What are the key properties of 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one?
5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one has a molecular weight of 419.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-trityloxyiminomethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 87868292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).