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

C21H13ClO3 — CID 90676245

IUPAC(2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Oc3ccc(Cl)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C21H13ClO3/c22-15-7-11-17(12-8-15)24-16-9-5-14(6-10-16)13-20-21(23)18-3-1-2-4-19(18)25-20/h1-13H/b20-13-
InChIKeyONNIREQQWIIWFA-MOSHPQCFSA-N
MW348.79 g/mol
LogP5.75
Rot. Bonds3

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

(2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 90676245) has the molecular formula C21H13ClO3 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID90676245
Molecular FormulaC21H13ClO3
Molecular Weight348.79 g/mol
Exact Mass348.06
IUPAC Name(2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Oc3ccc(Cl)cc3)cc2)Oc2ccccc21
InChIInChI=1S/C21H13ClO3/c22-15-7-11-17(12-8-15)24-16-9-5-14(6-10-16)13-20-21(23)18-3-1-2-4-19(18)25-20/h1-13H/b20-13-
InChIKeyONNIREQQWIIWFA-MOSHPQCFSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one (CID 90676245) is (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2ccc(Oc3ccc(Cl)cc3)cc2)Oc2ccccc21.
What is the InChIKey of (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is ONNIREQQWIIWFA-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H13ClO3/c22-15-7-11-17(12-8-15)24-16-9-5-14(6-10-16)13-20-21(23)18-3-1-2-4-19(18)25-20/h1-13H/b20-13-.
What are the key properties of (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 348.79 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 90676245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).