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

C23H25NO4 — CID 95015803

IUPAC[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
SMILESCCC(=O)Oc1cc(C)c2c(c1)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O
InChIInChI=1S/C23H25NO4/c1-5-21(25)27-18-12-15(4)22-19(14-18)28-20(23(22)26)13-16-8-10-17(11-9-16)24(6-2)7-3/h8-14H,5-7H2,1-4H3/b20-13-
InChIKeyCHDQKYOYAJKTTF-MOSHPQCFSA-N
MW379.46 g/mol
LogP4.77
Rot. Bonds6

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

[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate (PubChem CID 95015803) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate.

Molecular Properties

Compound Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
PubChem CID95015803
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
SMILESCCC(=O)Oc1cc(C)c2c(c1)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O
InChIInChI=1S/C23H25NO4/c1-5-21(25)27-18-12-15(4)22-19(14-18)28-20(23(22)26)13-16-8-10-17(11-9-16)24(6-2)7-3/h8-14H,5-7H2,1-4H3/b20-13-
InChIKeyCHDQKYOYAJKTTF-MOSHPQCFSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.77
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] 3-chlorobenzoate
CID 95021218
(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] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-1-benzofuran-3-one
CID 95022147
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 95015810
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275177
[(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-[(4-phenylphenyl)methylidene]-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274900
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
CID 95023445

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate?
The IUPAC name of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate (CID 95015803) is [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate.
What is the SMILES notation for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate?
The canonical SMILES for [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate is CCC(=O)Oc1cc(C)c2c(c1)O/C(=C\c1ccc(N(CC)CC)cc1)C2=O.
What is the InChIKey of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate?
The InChIKey is CHDQKYOYAJKTTF-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H25NO4/c1-5-21(25)27-18-12-15(4)22-19(14-18)28-20(23(22)26)13-16-8-10-17(11-9-16)24(6-2)7-3/h8-14H,5-7H2,1-4H3/b20-13-.
What are the key properties of [(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate?
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate has a molecular weight of 379.46 g/mol, XLogP of 4.77, 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] propanoate is sourced from PubChem (CID 95015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).