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

C12H15NO3 — CID 11276071

IUPACethyl (2Z)-2-hydroxyimino-4-phenylbutanoate
SMILESCCOC(=O)/C(CCc1ccccc1)=N\O
InChIInChI=1S/C12H15NO3/c1-2-16-12(14)11(13-15)9-8-10-6-4-3-5-7-10/h3-7,15H,2,8-9H2,1H3/b13-11-
InChIKeySDLYZNUDCUHJDQ-QBFSEMIESA-N
MW221.26 g/mol
LogP2.01
Rot. Bonds5

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

ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate (PubChem CID 11276071) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-hydroxyimino-4-phenylbutanoate
PubChem CID11276071
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl (2Z)-2-hydroxyimino-4-phenylbutanoate
SMILESCCOC(=O)/C(CCc1ccccc1)=N\O
InChIInChI=1S/C12H15NO3/c1-2-16-12(14)11(13-15)9-8-10-6-4-3-5-7-10/h3-7,15H,2,8-9H2,1H3/b13-11-
InChIKeySDLYZNUDCUHJDQ-QBFSEMIESA-N
XLogP2.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-Phenyl-5-isoxazolone
CID 70641
2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6416112
(2e)-2-(Hydroxyimino)-3-Phenylpropanoic Acid
CID 6399465
(2Z)-2-hydroxyimino-3-(4-methylphenyl)propanoic acid
CID 14900043
3-Phenyl-4,5-dihydroisoxazole-5-carboxylic acid
CID 555517
BM 13677
CID 9576809
2-(Hydroxyimino)-3-(4-flurophenyl)propanoic acid
CID 127046270
(2Z)-2-hydroxyimino-3-(3-methylphenyl)propanoic acid
CID 127047493
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
(4Z)-4-phenyl-4-[4-[(E)-1-phenylethylideneamino]oxybutoxyimino]butanoic acid
CID 46229742
(2Z)-2-hydroxyimino-3-(2-methylphenyl)propanoic acid
CID 127047494

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate?
The IUPAC name of ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate (CID 11276071) is ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate.
What is the SMILES notation for ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate?
The canonical SMILES for ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate is CCOC(=O)/C(CCc1ccccc1)=N\O.
What is the InChIKey of ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate?
The InChIKey is SDLYZNUDCUHJDQ-QBFSEMIESA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(14)11(13-15)9-8-10-6-4-3-5-7-10/h3-7,15H,2,8-9H2,1H3/b13-11-.
What are the key properties of ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate?
ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate has a molecular weight of 221.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-hydroxyimino-4-phenylbutanoate is sourced from PubChem (CID 11276071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).