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

C27H26ClNO3 — CID 95022147

IUPAC(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCc4ccccc4Cl)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H26ClNO3/c1-4-29(5-2)21-12-10-19(11-13-21)15-25-27(30)26-18(3)14-22(16-24(26)32-25)31-17-20-8-6-7-9-23(20)28/h6-16H,4-5,17H2,1-3H3/b25-15-
InChIKeyDVWBBKNJGYTSKJ-MYYYXRDXSA-N
MW447.96 g/mol
LogP6.69
Rot. Bonds7

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

(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one (PubChem CID 95022147) has the molecular formula C27H26ClNO3 and a molecular weight of 447.96 g/mol. Its IUPAC name is (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
PubChem CID95022147
Molecular FormulaC27H26ClNO3
Molecular Weight447.96 g/mol
Exact Mass447.16
IUPAC Name(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCc4ccccc4Cl)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H26ClNO3/c1-4-29(5-2)21-12-10-19(11-13-21)15-25-27(30)26-18(3)14-22(16-24(26)32-25)31-17-20-8-6-7-9-23(20)28/h6-16H,4-5,17H2,1-3H3/b25-15-
InChIKeyDVWBBKNJGYTSKJ-MYYYXRDXSA-N
XLogP6.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.69
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)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one
CID 95022180
benzyl 2-[[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 95022132
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
CID 95015803
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 95018317
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate
CID 95021218
6-[(2-chlorophenyl)methoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 4244641
(2Z)-6-[(2-chloro-6-fluorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022172
(2E)-2-[(4-tert-butylphenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 2032890
6-[(2-chlorophenyl)methoxy]-2-[(4-phenylphenyl)methylidene]-1-benzofuran-3-one
CID 3538773
2-[(4-bromophenyl)methylidene]-6-[(2-chlorophenyl)methoxy]-1-benzofuran-3-one
CID 3880430
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 95022154
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one (CID 95022147) is (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2\Oc3cc(OCc4ccccc4Cl)cc(C)c3C2=O)cc1.
What is the InChIKey of (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one?
The InChIKey is DVWBBKNJGYTSKJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H26ClNO3/c1-4-29(5-2)21-12-10-19(11-13-21)15-25-27(30)26-18(3)14-22(16-24(26)32-25)31-17-20-8-6-7-9-23(20)28/h6-16H,4-5,17H2,1-3H3/b25-15-.
What are the key properties of (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one?
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one has a molecular weight of 447.96 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95022147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).