(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one

C22H13Cl2FO3 — CID 19261098

IUPAC(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2Cl)Oc2cc(OCc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C22H13Cl2FO3/c23-17-5-2-1-4-13(17)10-21-22(26)15-9-8-14(11-20(15)28-21)27-12-16-18(24)6-3-7-19(16)25/h1-11H,12H2/b21-10-
InChIKeyZHJRLMIQEDIPDQ-FBHDLOMBSA-N
MW415.25 g/mol
LogP6.33
Rot. Bonds4

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

(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 19261098) has the molecular formula C22H13Cl2FO3 and a molecular weight of 415.25 g/mol. Its IUPAC name is (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID19261098
Molecular FormulaC22H13Cl2FO3
Molecular Weight415.25 g/mol
Exact Mass414.02
IUPAC Name(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccccc2Cl)Oc2cc(OCc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C22H13Cl2FO3/c23-17-5-2-1-4-13(17)10-21-22(26)15-9-8-14(11-20(15)28-21)27-12-16-18(24)6-3-7-19(16)25/h1-11H,12H2/b21-10-
InChIKeyZHJRLMIQEDIPDQ-FBHDLOMBSA-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

2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
(2Z)-2-[(2,3-dichlorophenyl)methylidene]-6-[(2-fluorophenyl)methoxy]-1-benzofuran-3-one
CID 6220422
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
6-[(2-chloro-6-fluorophenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 3984075
2-[(2-fluorophenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266068
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265805
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022172
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494021
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 2025832
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2005834

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one (CID 19261098) is (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C/c2ccccc2Cl)Oc2cc(OCc3c(F)cccc3Cl)ccc21.
What is the InChIKey of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is ZHJRLMIQEDIPDQ-FBHDLOMBSA-N. The full InChI is InChI=1S/C22H13Cl2FO3/c23-17-5-2-1-4-13(17)10-21-22(26)15-9-8-14(11-20(15)28-21)27-12-16-18(24)6-3-7-19(16)25/h1-11H,12H2/b21-10-.
What are the key properties of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-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)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 19261098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).