ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate

C13H14FNO4 — CID 23315729

IUPACethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate
SMILESCCOC(=O)/C(=N\OCc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C13H14FNO4/c1-3-18-13(17)12(9(2)16)15-19-8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3/b15-12-
InChIKeyLSHCQSRHSPTLSX-QINSGFPZSA-N
MW267.26 g/mol
LogP1.85
Rot. Bonds6

About ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate

ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate (PubChem CID 23315729) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate
PubChem CID23315729
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Nameethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate
SMILESCCOC(=O)/C(=N\OCc1ccc(F)cc1)C(C)=O
InChIInChI=1S/C13H14FNO4/c1-3-18-13(17)12(9(2)16)15-19-8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3/b15-12-
InChIKeyLSHCQSRHSPTLSX-QINSGFPZSA-N
XLogP1.85
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
CID 59166619
(4-fluorophenyl)methyl acetate
CID 14793785
N-[4-[(Z)-N-acetyl-N'-[(4-fluorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
CID 135656934
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140
N-[4-[(Z)-N'-[(4-fluorophenyl)methoxy]-N-propanoylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]propanamide
CID 135490303
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
CID 163994694

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate (CID 23315729) is ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate is CCOC(=O)/C(=N\OCc1ccc(F)cc1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate?
The InChIKey is LSHCQSRHSPTLSX-QINSGFPZSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-3-18-13(17)12(9(2)16)15-19-8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3/b15-12-.
What are the key properties of ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate?
ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate has a molecular weight of 267.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate is sourced from PubChem (CID 23315729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).