(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one

C26H23ClFNO3 — CID 95022172

IUPAC(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClFNO3/c1-3-29(4-2)18-10-8-17(9-11-18)14-25-26(30)20-13-12-19(15-24(20)32-25)31-16-21-22(27)6-5-7-23(21)28/h5-15H,3-4,16H2,1-2H3/b25-14-
InChIKeyVZIWOQVCBNMDOL-QFEZKATASA-N
MW451.93 g/mol
LogP6.52
Rot. Bonds7

About (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one

(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 95022172) has the molecular formula C26H23ClFNO3 and a molecular weight of 451.93 g/mol. Its IUPAC name is (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID95022172
Molecular FormulaC26H23ClFNO3
Molecular Weight451.93 g/mol
Exact Mass451.14
IUPAC Name(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClFNO3/c1-3-29(4-2)18-10-8-17(9-11-18)14-25-26(30)20-13-12-19(15-24(20)32-25)31-16-21-22(27)6-5-7-23(21)28/h5-15H,3-4,16H2,1-2H3/b25-14-
InChIKeyVZIWOQVCBNMDOL-QFEZKATASA-N
XLogP6.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022154
(2E)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2022185
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(2-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 19261098
2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265805
(2Z)-2-benzylidene-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 19261053
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-[(2,6-dichlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2005834
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
6-[(2-chlorophenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 4244641
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494021
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one (CID 95022172) is (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2\Oc3cc(OCc4c(F)cccc4Cl)ccc3C2=O)cc1.
What is the InChIKey of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is VZIWOQVCBNMDOL-QFEZKATASA-N. The full InChI is InChI=1S/C26H23ClFNO3/c1-3-29(4-2)18-10-8-17(9-11-18)14-25-26(30)20-13-12-19(15-24(20)32-25)31-16-21-22(27)6-5-7-23(21)28/h5-15H,3-4,16H2,1-2H3/b25-14-.
What are the key properties of (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 451.93 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 95022172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).