2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one

C22H13Cl3O3 — CID 5265807

IUPAC2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)Oc2cc(OCc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C22H13Cl3O3/c23-15-4-1-13(2-5-15)9-21-22(26)18-8-7-17(11-20(18)28-21)27-12-14-3-6-16(24)10-19(14)25/h1-11H,12H2
InChIKeyAKQAZOXVPMQYHK-UHFFFAOYSA-N
MW431.70 g/mol
LogP6.84
Rot. Bonds4

About 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one

2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 5265807) has the molecular formula C22H13Cl3O3 and a molecular weight of 431.70 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID5265807
Molecular FormulaC22H13Cl3O3
Molecular Weight431.70 g/mol
Exact Mass429.99
IUPAC Name2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)Oc2cc(OCc3ccc(Cl)cc3Cl)ccc21
InChIInChI=1S/C22H13Cl3O3/c23-15-4-1-13(2-5-15)9-21-22(26)18-8-7-17(11-20(18)28-21)27-12-14-3-6-16(24)10-19(14)25/h1-11H,12H2
InChIKeyAKQAZOXVPMQYHK-UHFFFAOYSA-N
XLogP6.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.70
LogP ≤ 56.84
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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Related Compounds

(2Z)-6-[(2,4-dichlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261054
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
6-[(2,4-dichlorophenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 4301939
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265857
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861245
6-[(2-chlorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3538773
2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 3880430
6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
6-[(2,4-dichlorophenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3881463
6-[(2,4-dichlorophenyl)methoxy]-2-[(2-ethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265863
6-[(2-chlorophenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 4244641

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one (CID 5265807) is 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one is O=C1C(=Cc2ccc(Cl)cc2)Oc2cc(OCc3ccc(Cl)cc3Cl)ccc21.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is AKQAZOXVPMQYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3O3/c23-15-4-1-13(2-5-15)9-21-22(26)18-8-7-17(11-20(18)28-21)27-12-14-3-6-16(24)10-19(14)25/h1-11H,12H2.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one?
2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 431.70 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5265807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).