ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate

C14H17NO5 — CID 87433739

IUPACethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)/C(=N/O)c1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)13(16)9(2)12(15-18)10-5-7-11(19-3)8-6-10/h5-9,18H,4H2,1-3H3/b15-12-
InChIKeyPQZPOBIKTMDLEU-QINSGFPZSA-N
MW279.29 g/mol
LogP1.64
Rot. Bonds6

About ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate

ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate (PubChem CID 87433739) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate.

Molecular Properties

Compound Nameethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate
PubChem CID87433739
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate
SMILESCCOC(=O)C(=O)C(C)/C(=N/O)c1ccc(OC)cc1
InChIInChI=1S/C14H17NO5/c1-4-20-14(17)13(16)9(2)12(15-18)10-5-7-11(19-3)8-6-10/h5-9,18H,4H2,1-3H3/b15-12-
InChIKeyPQZPOBIKTMDLEU-QINSGFPZSA-N
XLogP1.64
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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

ethyl 4-(4-methoxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803380
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
CID 54803727
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
CID 54803726
ethyl 4-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]benzoate
CID 87384501
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
CID 69196430
CID 69196430
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate?
The IUPAC name of ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate (CID 87433739) is ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate.
What is the SMILES notation for ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate?
The canonical SMILES for ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate is CCOC(=O)C(=O)C(C)/C(=N/O)c1ccc(OC)cc1.
What is the InChIKey of ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate?
The InChIKey is PQZPOBIKTMDLEU-QINSGFPZSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-20-14(17)13(16)9(2)12(15-18)10-5-7-11(19-3)8-6-10/h5-9,18H,4H2,1-3H3/b15-12-.
What are the key properties of ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate?
ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate has a molecular weight of 279.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-hydroxyimino-4-(4-methoxyphenyl)-3-methyl-2-oxobutanoate is sourced from PubChem (CID 87433739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).