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

C22H13Cl2FO3 — CID 6220422

IUPAC(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Cl)c2Cl)Oc2cc(OCc3ccccc3F)ccc21
InChIInChI=1S/C22H13Cl2FO3/c23-17-6-3-5-13(21(17)24)10-20-22(26)16-9-8-15(11-19(16)28-20)27-12-14-4-1-2-7-18(14)25/h1-11H,12H2/b20-10-
InChIKeyQIVUMAHUQDRMIO-JMIUGGIZSA-N
MW415.25 g/mol
LogP6.33
Rot. Bonds4

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

(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 6220422) has the molecular formula C22H13Cl2FO3 and a molecular weight of 415.25 g/mol. Its IUPAC name is (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID6220422
Molecular FormulaC22H13Cl2FO3
Molecular Weight415.25 g/mol
Exact Mass414.02
IUPAC Name(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2cccc(Cl)c2Cl)Oc2cc(OCc3ccccc3F)ccc21
InChIInChI=1S/C22H13Cl2FO3/c23-17-6-3-5-13(21(17)24)10-20-22(26)16-9-8-15(11-19(16)28-20)27-12-14-4-1-2-7-18(14)25/h1-11H,12H2/b20-10-
InChIKeyQIVUMAHUQDRMIO-JMIUGGIZSA-N
XLogP6.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 56.33
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-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
2-[(2-bromophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 4551292
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265857
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(2,3-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861175
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6220361
6-[(2-fluorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 1422839
(2Z)-6-[(2-fluorophenyl)methoxy]-2-[(3-methylthiophen-2-yl)methylidene]-1-benzofuran-3-one
CID 6517815
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] propanoate
CID 6198889
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 3880430

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one (CID 6220422) is (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one is O=C1/C(=C/c2cccc(Cl)c2Cl)Oc2cc(OCc3ccccc3F)ccc21.
What is the InChIKey of (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is QIVUMAHUQDRMIO-JMIUGGIZSA-N. The full InChI is InChI=1S/C22H13Cl2FO3/c23-17-6-3-5-13(21(17)24)10-20-22(26)16-9-8-15(11-19(16)28-20)27-12-14-4-1-2-7-18(14)25/h1-11H,12H2/b20-10-.
What are the key properties of (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one?
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 415.25 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 6220422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).