(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one

C27H25ClFNO3 — CID 95023394

IUPAC(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)cc1
InChIInChI=1S/C27H25ClFNO3/c1-4-30(5-2)21-10-6-18(7-11-21)14-25-26(31)22-12-13-24(17(3)27(22)33-25)32-16-19-8-9-20(29)15-23(19)28/h6-15H,4-5,16H2,1-3H3/b25-14-
InChIKeyHIEFWVQZPJDWHA-QFEZKATASA-N
MW465.95 g/mol
LogP6.83
Rot. Bonds7

About (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one

(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one (PubChem CID 95023394) has the molecular formula C27H25ClFNO3 and a molecular weight of 465.95 g/mol. Its IUPAC name is (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
PubChem CID95023394
Molecular FormulaC27H25ClFNO3
Molecular Weight465.95 g/mol
Exact Mass465.15
IUPAC Name(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)cc1
InChIInChI=1S/C27H25ClFNO3/c1-4-30(5-2)21-10-6-18(7-11-21)14-25-26(31)22-12-13-24(17(3)27(22)33-25)32-16-19-8-9-20(29)15-23(19)28/h6-15H,4-5,16H2,1-3H3/b25-14-
InChIKeyHIEFWVQZPJDWHA-QFEZKATASA-N
XLogP6.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.95
LogP ≤ 56.83
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-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one
CID 95398841
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
prop-2-enyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 95023403
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-methoxyacetate
CID 95021226
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-thiophen-2-ylacetate
CID 95021196
6-[(2-chloro-4-fluorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 4861245
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95018322
(2Z)-5-chloro-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 18823474
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022172
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
CID 95022147
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494107
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022154

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one (CID 95023394) is (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2\Oc3c(ccc(OCc4ccc(F)cc4Cl)c3C)C2=O)cc1.
What is the InChIKey of (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one?
The InChIKey is HIEFWVQZPJDWHA-QFEZKATASA-N. The full InChI is InChI=1S/C27H25ClFNO3/c1-4-30(5-2)21-10-6-18(7-11-21)14-25-26(31)22-12-13-24(17(3)27(22)33-25)32-16-19-8-9-20(29)15-23(19)28/h6-15H,4-5,16H2,1-3H3/b25-14-.
What are the key properties of (2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one?
(2Z)-6-[(2-chloro-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one has a molecular weight of 465.95 g/mol, XLogP of 6.83, 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-4-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95023394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).