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

C22H13ClF2O3 — CID 2022185

IUPAC(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C\c2cccc(F)c2)Oc2cc(OCc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C22H13ClF2O3/c23-18-5-2-6-19(25)17(18)12-27-15-7-8-16-20(11-15)28-21(22(16)26)10-13-3-1-4-14(24)9-13/h1-11H,12H2/b21-10+
InChIKeyKRRHSGSWJWBHAF-UFFVCSGVSA-N
MW398.79 g/mol
LogP5.81
Rot. Bonds4

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

(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 2022185) has the molecular formula C22H13ClF2O3 and a molecular weight of 398.79 g/mol. Its IUPAC name is (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
PubChem CID2022185
Molecular FormulaC22H13ClF2O3
Molecular Weight398.79 g/mol
Exact Mass398.05
IUPAC Name(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1/C(=C\c2cccc(F)c2)Oc2cc(OCc3c(F)cccc3Cl)ccc21
InChIInChI=1S/C22H13ClF2O3/c23-18-5-2-6-19(25)17(18)12-27-15-7-8-16-20(11-15)28-21(22(16)26)10-13-3-1-4-14(24)9-13/h1-11H,12H2/b21-10+
InChIKeyKRRHSGSWJWBHAF-UFFVCSGVSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.79
LogP ≤ 55.81
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-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
(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
2-[(2-chloro-6-fluorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265797
6-[(2-chloro-6-fluorophenyl)methoxy]-2-(furan-2-ylmethylidene)-1-benzofuran-3-one
CID 3984075
(2Z)-6-ethoxy-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2015838
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2005834
2-[[2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4975050

Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one (CID 2022185) is (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one is O=C1/C(=C\c2cccc(F)c2)Oc2cc(OCc3c(F)cccc3Cl)ccc21.
What is the InChIKey of (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is KRRHSGSWJWBHAF-UFFVCSGVSA-N. The full InChI is InChI=1S/C22H13ClF2O3/c23-18-5-2-6-19(25)17(18)12-27-15-7-8-16-20(11-15)28-21(22(16)26)10-13-3-1-4-14(24)9-13/h1-11H,12H2/b21-10+.
What are the key properties of (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one?
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 398.79 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2022185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).