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

C28H27NO4 — CID 95022180

IUPAC(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)cc(C)c3C2=O)cc1
InChIInChI=1S/C28H27NO4/c1-4-29(5-2)22-13-11-20(12-14-22)16-26-28(31)27-19(3)15-23(17-25(27)33-26)32-18-24(30)21-9-7-6-8-10-21/h6-17H,4-5,18H2,1-3H3/b26-16-
InChIKeyHORXZZIUSFHFTA-QQXSKIMKSA-N
MW441.53 g/mol
LogP5.72
Rot. Bonds8

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

(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one (PubChem CID 95022180) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one
PubChem CID95022180
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)cc(C)c3C2=O)cc1
InChIInChI=1S/C28H27NO4/c1-4-29(5-2)22-13-11-20(12-14-22)16-26-28(31)27-19(3)15-23(17-25(27)33-26)32-18-24(30)21-9-7-6-8-10-21/h6-17H,4-5,18H2,1-3H3/b26-16-
InChIKeyHORXZZIUSFHFTA-QQXSKIMKSA-N
XLogP5.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
CID 95022147
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate
CID 95021218
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 95018317
2-[(4-ethoxyphenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 4711133
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194
2-[(4-chlorophenyl)methylidene]-6-phenacyloxy-1-benzofuran-3-one
CID 5266131
[(2Z)-4-methyl-3-oxo-2-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274900
(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one
CID 95398732
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
2-benzylidene-6-[2-(4-fluorophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266201

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one (CID 95022180) is (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one is CCN(CC)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)cc(C)c3C2=O)cc1.
What is the InChIKey of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one?
The InChIKey is HORXZZIUSFHFTA-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H27NO4/c1-4-29(5-2)22-13-11-20(12-14-22)16-26-28(31)27-19(3)15-23(17-25(27)33-26)32-18-24(30)21-9-7-6-8-10-21/h6-17H,4-5,18H2,1-3H3/b26-16-.
What are the key properties of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one?
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one has a molecular weight of 441.53 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one is sourced from PubChem (CID 95022180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).