methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate

C17H19NO4 — CID 135526421

IUPACmethyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
SMILESCOC(=O)CCC(O)=C1C(=O)CCC/C1=N\c1ccccc1
InChIInChI=1S/C17H19NO4/c1-22-16(21)11-10-15(20)17-13(8-5-9-14(17)19)18-12-6-3-2-4-7-12/h2-4,6-7,20H,5,8-11H2,1H3/b17-15?,18-13+
InChIKeyHZLQZRVDDKVTDI-KGJABYSTSA-N
MW301.34 g/mol
LogP3.28
Rot. Bonds4

About methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate

methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate (PubChem CID 135526421) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
PubChem CID135526421
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
SMILESCOC(=O)CCC(O)=C1C(=O)CCC/C1=N\c1ccccc1
InChIInChI=1S/C17H19NO4/c1-22-16(21)11-10-15(20)17-13(8-5-9-14(17)19)18-12-6-3-2-4-7-12/h2-4,6-7,20H,5,8-11H2,1H3/b17-15?,18-13+
InChIKeyHZLQZRVDDKVTDI-KGJABYSTSA-N
XLogP3.28
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate 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 4-hydroxy-4-[2-(1-hydroxybutan-2-ylimino)-6-oxocyclohexylidene]butanoate
CID 135526441
methyl (4Z)-4-[2-[2-(1H-benzimidazol-2-yl)ethylimino]-6-oxocyclohexylidene]-4-hydroxybutanoate
CID 135490759
(2Z)-2-(1-hydroxybutylidene)-3-naphthalen-2-yliminocyclohexan-1-one
CID 171981957
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
(2Z)-2-(1-hydroxybutylidene)-3-(3-nitrophenyl)iminocyclohexan-1-one
CID 135951731
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
methyl 4-(4,4-dimethyl-2-naphthalen-1-ylimino-6-oxocyclohexylidene)-4-hydroxybutanoate
CID 135526364
methyl (4E)-4-hydroxy-4-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135476862
(2S)-2-[[2-(1-hydroxybutylidene)-3-oxocyclohexylidene]amino]propanoic acid
CID 136904958
2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione
CID 86081854
methyl (4E)-4-hydroxy-4-[2-[6-[[(2E)-2-(1-hydroxy-4-methoxy-4-oxobutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-4,4-dimethyl-6-oxocyclohexylidene]butanoate
CID 135627264

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate?
The IUPAC name of methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate (CID 135526421) is methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate.
What is the SMILES notation for methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate?
The canonical SMILES for methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate is COC(=O)CCC(O)=C1C(=O)CCC/C1=N\c1ccccc1.
What is the InChIKey of methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate?
The InChIKey is HZLQZRVDDKVTDI-KGJABYSTSA-N. The full InChI is InChI=1S/C17H19NO4/c1-22-16(21)11-10-15(20)17-13(8-5-9-14(17)19)18-12-6-3-2-4-7-12/h2-4,6-7,20H,5,8-11H2,1H3/b17-15?,18-13+.
What are the key properties of methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate?
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate has a molecular weight of 301.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate is sourced from PubChem (CID 135526421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).