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

C26H22N2O5 — CID 135418646

IUPACmethyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate
SMILESCOC(=O)C(=N\c1ccccc1)/C(C(=O)C(=O)N(C)c1ccccc1)=C(\O)c1ccccc1
InChIInChI=1S/C26H22N2O5/c1-28(20-16-10-5-11-17-20)25(31)24(30)21(23(29)18-12-6-3-7-13-18)22(26(32)33-2)27-19-14-8-4-9-15-19/h3-17,29H,1-2H3/b23-21+,27-22-
InChIKeyXWZZYVLQXFNALO-RMHGVJGPSA-N
MW442.47 g/mol
LogP4.13
Rot. Bonds7

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

methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate (PubChem CID 135418646) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate.

Molecular Properties

Compound Namemethyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate
PubChem CID135418646
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Namemethyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate
SMILESCOC(=O)C(=N\c1ccccc1)/C(C(=O)C(=O)N(C)c1ccccc1)=C(\O)c1ccccc1
InChIInChI=1S/C26H22N2O5/c1-28(20-16-10-5-11-17-20)25(31)24(30)21(23(29)18-12-6-3-7-13-18)22(26(32)33-2)27-19-14-8-4-9-15-19/h3-17,29H,1-2H3/b23-21+,27-22-
InChIKeyXWZZYVLQXFNALO-RMHGVJGPSA-N
XLogP4.13
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.13
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'}

Analyze methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate
CID 135501920
methyl 2-(N-methyl-4-phenylanilino)-2-oxoacetate
CID 115142268
dimethyl 2-(oxomethylidene)-3-phenyliminobutanedioate
CID 134893240
methyl (2E)-2-(dimethylhydrazinylidene)-4-oxo-4-phenylbutanoate
CID 23273307
dimethyl 2-[dimethylamino-bis(2,2-dimethylpropoxy)-λ5-phosphanylidene]-3-phenyliminobutanedioate
CID 23416426
N,N-dimethyl-2-phenyl-2-phenyliminoacetamide
CID 11736863
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
(2E,3E)-2,3-bis(hydroxyimino)-N-methyl-N-phenylbutanamide
CID 135666294
2-diazo-N-methyl-N,2-diphenylacetamide
CID 57364283
methyl 2-(4-methoxyphenyl)imino-2-phenylacetate
CID 11659050
3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide
CID 15519221
methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate
CID 85028100

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate?
The IUPAC name of methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate (CID 135418646) is methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate.
What is the SMILES notation for methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate?
The canonical SMILES for methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate is COC(=O)C(=N\c1ccccc1)/C(C(=O)C(=O)N(C)c1ccccc1)=C(\O)c1ccccc1.
What is the InChIKey of methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate?
The InChIKey is XWZZYVLQXFNALO-RMHGVJGPSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-28(20-16-10-5-11-17-20)25(31)24(30)21(23(29)18-12-6-3-7-13-18)22(26(32)33-2)27-19-14-8-4-9-15-19/h3-17,29H,1-2H3/b23-21+,27-22-.
What are the key properties of methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate?
methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate has a molecular weight of 442.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-[hydroxy(phenyl)methylidene]-5-(N-methylanilino)-4,5-dioxo-2-phenyliminopentanoate is sourced from PubChem (CID 135418646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).