ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate

C13H17NO4 — CID 135016544

IUPACethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate
SMILESCCOC(=O)/C(CC(OC)c1ccccc1)=N\O
InChIInChI=1S/C13H17NO4/c1-3-18-13(15)11(14-16)9-12(17-2)10-7-5-4-6-8-10/h4-8,12,16H,3,9H2,1-2H3/b14-11-
InChIKeySDSXKNMWAJNICB-KAMYIIQDSA-N
MW251.28 g/mol
LogP2.16
Rot. Bonds6

About ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate

ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate (PubChem CID 135016544) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate
PubChem CID135016544
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate
SMILESCCOC(=O)/C(CC(OC)c1ccccc1)=N\O
InChIInChI=1S/C13H17NO4/c1-3-18-13(15)11(14-16)9-12(17-2)10-7-5-4-6-8-10/h4-8,12,16H,3,9H2,1-2H3/b14-11-
InChIKeySDSXKNMWAJNICB-KAMYIIQDSA-N
XLogP2.16
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate?
The IUPAC name of ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate (CID 135016544) is ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate.
What is the SMILES notation for ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate?
The canonical SMILES for ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate is CCOC(=O)/C(CC(OC)c1ccccc1)=N\O.
What is the InChIKey of ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate?
The InChIKey is SDSXKNMWAJNICB-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-18-13(15)11(14-16)9-12(17-2)10-7-5-4-6-8-10/h4-8,12,16H,3,9H2,1-2H3/b14-11-.
What are the key properties of ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate?
ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate has a molecular weight of 251.28 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-hydroxyimino-4-methoxy-4-phenylbutanoate is sourced from PubChem (CID 135016544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).