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'}

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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).