[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate

C27H24ClNO4 — CID 95021218

IUPAC[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)c4cccc(Cl)c4)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H24ClNO4/c1-4-29(5-2)21-11-9-18(10-12-21)14-24-26(30)25-17(3)13-22(16-23(25)33-24)32-27(31)19-7-6-8-20(28)15-19/h6-16H,4-5H2,1-3H3/b24-14-
InChIKeyZTJQPMSVBLMUGW-OYKKKHCWSA-N
MW461.95 g/mol
LogP6.33
Rot. Bonds6

About [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate (PubChem CID 95021218) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate
PubChem CID95021218
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate
SMILESCCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)c4cccc(Cl)c4)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H24ClNO4/c1-4-29(5-2)21-11-9-18(10-12-21)14-24-26(30)25-17(3)13-22(16-23(25)33-24)32-27(31)19-7-6-8-20(28)15-19/h6-16H,4-5H2,1-3H3/b24-14-
InChIKeyZTJQPMSVBLMUGW-OYKKKHCWSA-N
XLogP6.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.33
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(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] propanoate
CID 95015803
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-6-phenacyloxy-1-benzofuran-3-one
CID 95022180
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
CID 95022147
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]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
(2Z)-5-chloro-2-[[4-(diethylamino)phenyl]methylidene]-1-benzofuran-3-one
CID 18823474
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398401
[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397681
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-[hydroxy(oxido)amino]benzoate
CID 163174521
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 95015810

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate?
The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate (CID 95021218) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate.
What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate?
The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate is CCN(CC)c1ccc(/C=C2\Oc3cc(OC(=O)c4cccc(Cl)c4)cc(C)c3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate?
The InChIKey is ZTJQPMSVBLMUGW-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H24ClNO4/c1-4-29(5-2)21-11-9-18(10-12-21)14-24-26(30)25-17(3)13-22(16-23(25)33-24)32-27(31)19-7-6-8-20(28)15-19/h6-16H,4-5H2,1-3H3/b24-14-.
What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate?
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate has a molecular weight of 461.95 g/mol, XLogP of 6.33, 6 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-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate is sourced from PubChem (CID 95021218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).