methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate

C23H24N2O5 — CID 135501920

IUPACmethyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate
SMILESCCN(CC)C(=O)C(=O)C(/C(=N/c1ccccc1)C(=O)OC)=C(/O)c1ccccc1
InChIInChI=1S/C23H24N2O5/c1-4-25(5-2)22(28)21(27)18(20(26)16-12-8-6-9-13-16)19(23(29)30-3)24-17-14-10-7-11-15-17/h6-15,26H,4-5H2,1-3H3/b20-18+,24-19-
InChIKeyFJBOUMNLJJYUMY-SQYPFMSLSA-N
MW408.45 g/mol
LogP3.34
Rot. Bonds8

About methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate

methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate (PubChem CID 135501920) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate.

Molecular Properties

Compound Namemethyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate
PubChem CID135501920
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate
SMILESCCN(CC)C(=O)C(=O)C(/C(=N/c1ccccc1)C(=O)OC)=C(/O)c1ccccc1
InChIInChI=1S/C23H24N2O5/c1-4-25(5-2)22(28)21(27)18(20(26)16-12-8-6-9-13-16)19(23(29)30-3)24-17-14-10-7-11-15-17/h6-15,26H,4-5H2,1-3H3/b20-18+,24-19-
InChIKeyFJBOUMNLJJYUMY-SQYPFMSLSA-N
XLogP3.34
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate
CID 135418646
[(Z)-[1-(diethylamino)-1,3-dioxobutan-2-ylidene]amino] benzoate
CID 11277720
dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate
CID 134893240
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate
CID 23416426
N',N'-diethyl-N-phenyloxamide
CID 14925038
3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide
CID 10780934
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
2-[4-(diethylamino)phenyl]imino-4-methyl-1-phenylpentane-1,3-dione
CID 91703930
2-anilino-N,N-diethylacetamide;hydrochloride
CID 119671427
2-(diethylamino)-N-phenyl-2-sulfanylideneacetamide
CID 4517186
ethyl (E)-2-benzoyl-3-(diethylamino)-5-oxo-5-phenylpent-2-enoate
CID 134974701

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate?
The IUPAC name of methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate (CID 135501920) is methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate.
What is the SMILES notation for methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate?
The canonical SMILES for methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate is CCN(CC)C(=O)C(=O)C(/C(=N/c1ccccc1)C(=O)OC)=C(/O)c1ccccc1.
What is the InChIKey of methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate?
The InChIKey is FJBOUMNLJJYUMY-SQYPFMSLSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-25(5-2)22(28)21(27)18(20(26)16-12-8-6-9-13-16)19(23(29)30-3)24-17-14-10-7-11-15-17/h6-15,26H,4-5H2,1-3H3/b20-18+,24-19-.
What are the key properties of methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate?
methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate has a molecular weight of 408.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate is sourced from PubChem (CID 135501920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).