(3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one

C16H12O3 — CID 901820

IUPAC(3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one
SMILESCc1ccc(O/C=C2\OC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H12O3/c1-11-6-8-12(9-7-11)18-10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3/b15-10-
InChIKeyICNQMBJSVOIODG-GDNBJRDFSA-N
MW252.27 g/mol
LogP3.54
Rot. Bonds2

About (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one

(3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one (PubChem CID 901820) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one
PubChem CID901820
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name(3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one
SMILESCc1ccc(O/C=C2\OC(=O)c3ccccc32)cc1
InChIInChI=1S/C16H12O3/c1-11-6-8-12(9-7-11)18-10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3/b15-10-
InChIKeyICNQMBJSVOIODG-GDNBJRDFSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one (CID 901820) is (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one is Cc1ccc(O/C=C2\OC(=O)c3ccccc32)cc1.
What is the InChIKey of (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one?
The InChIKey is ICNQMBJSVOIODG-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H12O3/c1-11-6-8-12(9-7-11)18-10-15-13-4-2-3-5-14(13)16(17)19-15/h2-10H,1H3/b15-10-.
What are the key properties of (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one?
(3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one has a molecular weight of 252.27 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-methylphenoxy)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 901820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).