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

C26H24ClNO3 — CID 95022154

IUPAC(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H24ClNO3/c1-3-28(4-2)21-11-7-18(8-12-21)15-25-26(29)23-14-13-22(16-24(23)31-25)30-17-19-5-9-20(27)10-6-19/h5-16H,3-4,17H2,1-2H3/b25-15-
InChIKeyHNMSQGQYAKZGPY-MYYYXRDXSA-N
MW433.94 g/mol
LogP6.38
Rot. Bonds7

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

(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 95022154) has the molecular formula C26H24ClNO3 and a molecular weight of 433.94 g/mol. Its IUPAC name is (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID95022154
Molecular FormulaC26H24ClNO3
Molecular Weight433.94 g/mol
Exact Mass433.14
IUPAC Name(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc1
InChIInChI=1S/C26H24ClNO3/c1-3-28(4-2)21-11-7-18(8-12-21)15-25-26(29)23-14-13-22(16-24(23)31-25)30-17-19-5-9-20(27)10-6-19/h5-16H,3-4,17H2,1-2H3/b25-15-
InChIKeyHNMSQGQYAKZGPY-MYYYXRDXSA-N
XLogP6.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 56.38
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

(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(4-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 2021123
6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022172
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193
6-[(4-bromophenyl)methoxy]-2-[(4-bromophenyl)methylidene]-1-benzofuran-3-one
CID 4522752
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(3-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 2019420
2-[(4-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 5265807
(2Z)-5-chloro-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 18823474
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one (CID 95022154) is (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2\Oc3cc(OCc4ccc(Cl)cc4)ccc3C2=O)cc1.
What is the InChIKey of (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is HNMSQGQYAKZGPY-MYYYXRDXSA-N. The full InChI is InChI=1S/C26H24ClNO3/c1-3-28(4-2)21-11-7-18(8-12-21)15-25-26(29)23-14-13-22(16-24(23)31-25)30-17-19-5-9-20(27)10-6-19/h5-16H,3-4,17H2,1-2H3/b25-15-.
What are the key properties of (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 433.94 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 95022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).