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

C22H13Cl2FO3 — CID 2005453

IUPAC(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H13Cl2FO3/c23-18-8-3-14(9-19(18)24)10-21-22(26)17-7-6-16(11-20(17)28-21)27-12-13-1-4-15(25)5-2-13/h1-11H,12H2/b21-10-
InChIKeyICEYZHBWXZFJHY-FBHDLOMBSA-N
MW415.25 g/mol
LogP6.33
Rot. Bonds4

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

(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one (PubChem CID 2005453) has the molecular formula C22H13Cl2FO3 and a molecular weight of 415.25 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
PubChem CID2005453
Molecular FormulaC22H13Cl2FO3
Molecular Weight415.25 g/mol
Exact Mass414.02
IUPAC Name(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one
SMILESO=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H13Cl2FO3/c23-18-8-3-14(9-19(18)24)10-21-22(26)17-7-6-16(11-20(17)28-21)27-12-13-1-4-15(25)5-2-13/h1-11H,12H2/b21-10-
InChIKeyICEYZHBWXZFJHY-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

6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861245
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-nitrophenyl)methoxy]-1-benzofuran-3-one
CID 2017519
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
(2Z)-6-[(4-fluorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 6520363
6-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265875
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5265976
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 2021123
[(2Z)-2-[(3,4-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 6177668

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one (CID 2005453) is (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one is O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Oc2cc(OCc3ccc(F)cc3)ccc21.
What is the InChIKey of (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is ICEYZHBWXZFJHY-FBHDLOMBSA-N. The full InChI is InChI=1S/C22H13Cl2FO3/c23-18-8-3-14(9-19(18)24)10-21-22(26)17-7-6-16(11-20(17)28-21)27-12-13-1-4-15(25)5-2-13/h1-11H,12H2/b21-10-.
What are the key properties of (2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one?
(2Z)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-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-[(3,4-dichlorophenyl)methylidene]-6-[(4-fluorophenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 2005453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).