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

C22H12Cl3FO3 — CID 4861245

IUPAC6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C22H12Cl3FO3/c23-17-6-1-12(7-19(17)25)8-21-22(27)16-5-4-15(10-20(16)29-21)28-11-13-2-3-14(26)9-18(13)24/h1-10H,11H2
InChIKeyWYFROSJTHGDDCY-UHFFFAOYSA-N
MW449.69 g/mol
LogP6.98
Rot. Bonds4

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

6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 4861245) has the molecular formula C22H12Cl3FO3 and a molecular weight of 449.69 g/mol. Its IUPAC name is 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID4861245
Molecular FormulaC22H12Cl3FO3
Molecular Weight449.69 g/mol
Exact Mass447.98
IUPAC Name6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc(F)cc3Cl)ccc21
InChIInChI=1S/C22H12Cl3FO3/c23-17-6-1-12(7-19(17)25)8-21-22(27)16-5-4-15(10-20(16)29-21)28-11-13-2-3-14(26)9-18(13)24/h1-10H,11H2
InChIKeyWYFROSJTHGDDCY-UHFFFAOYSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 2005453
2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265807
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261054
6-[(2-chloro-4-fluorophenyl)methoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
CID 3787607
6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 2017519
6-[(2-chlorophenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 4244641
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one (CID 4861245) is 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one is O=C1C(=Cc2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc(F)cc3Cl)ccc21.
What is the InChIKey of 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is WYFROSJTHGDDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3FO3/c23-17-6-1-12(7-19(17)25)8-21-22(27)16-5-4-15(10-20(16)29-21)28-11-13-2-3-14(26)9-18(13)24/h1-10H,11H2.
What are the key properties of 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one?
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 449.69 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4861245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).