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

C21H13ClO2 — CID 90676248

IUPAC(2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(-c3ccc(Cl)cc3)c2)Oc2ccccc21
InChIInChI=1S/C21H13ClO2/c22-17-10-8-15(9-11-17)16-5-3-4-14(12-16)13-20-21(23)18-6-1-2-7-19(18)24-20/h1-13H/b20-13-
InChIKeyKHFAYLHAZODNKZ-MOSHPQCFSA-N
MW332.79 g/mol
LogP5.62
Rot. Bonds2

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

(2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 90676248) has the molecular formula C21H13ClO2 and a molecular weight of 332.79 g/mol. Its IUPAC name is (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID90676248
Molecular FormulaC21H13ClO2
Molecular Weight332.79 g/mol
Exact Mass332.06
IUPAC Name(2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(-c3ccc(Cl)cc3)c2)Oc2ccccc21
InChIInChI=1S/C21H13ClO2/c22-17-10-8-15(9-11-17)16-5-3-4-14(12-16)13-20-21(23)18-6-1-2-7-19(18)24-20/h1-13H/b20-13-
InChIKeyKHFAYLHAZODNKZ-MOSHPQCFSA-N
XLogP5.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.79
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one (CID 90676248) is (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2cccc(-c3ccc(Cl)cc3)c2)Oc2ccccc21.
What is the InChIKey of (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is KHFAYLHAZODNKZ-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H13ClO2/c22-17-10-8-15(9-11-17)16-5-3-4-14(12-16)13-20-21(23)18-6-1-2-7-19(18)24-20/h1-13H/b20-13-.
What are the key properties of (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 332.79 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-(4-chlorophenyl)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 90676248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).