ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate

C13H16FNO4 — CID 18370808

IUPACethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
SMILESCCOC(=O)/C(CCCOc1ccc(F)cc1)=N/O
InChIInChI=1S/C13H16FNO4/c1-2-18-13(16)12(15-17)4-3-9-19-11-7-5-10(14)6-8-11/h5-8,17H,2-4,9H2,1H3/b15-12+
InChIKeyZPYCJPAYOWRVBU-NTCAYCPXSA-N
MW269.27 g/mol
LogP2.38
Rot. Bonds7

About ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate

ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate (PubChem CID 18370808) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate.

Molecular Properties

Compound Nameethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
PubChem CID18370808
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Nameethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
SMILESCCOC(=O)/C(CCCOc1ccc(F)cc1)=N/O
InChIInChI=1S/C13H16FNO4/c1-2-18-13(16)12(15-17)4-3-9-19-11-7-5-10(14)6-8-11/h5-8,17H,2-4,9H2,1H3/b15-12+
InChIKeyZPYCJPAYOWRVBU-NTCAYCPXSA-N
XLogP2.38
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
CID 18370994
4-(4-fluorophenoxy)butanamide
CID 43244704
ethyl 4-[4-(6-fluoro-1H-benzimidazol-2-yl)phenoxy]butanoate
CID 103597145
diethyl 2-[5-(4-fluorophenoxy)pentyl]propanedioate
CID 5011278
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyiminoheptanoate
CID 139937310
N-(1-aminopropan-2-yl)-4-(4-fluorophenoxy)-N-methylbutanamide
CID 119582440
N-butyl-4-(4-fluorophenoxy)-N-methylbutanamide
CID 110487595
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
5-(4-fluorophenoxy)-2-oxopentanoic acid
CID 57302572
ethyl (2E)-2-hydroxyimino-5-(3-methoxyphenyl)pentanoate
CID 18370792
N-ethyl-4-(4-fluorophenoxy)-N-(2-methylphenyl)butanamide
CID 78847364
2-[4-(4-fluorophenoxy)butanoyl-methylamino]acetic acid
CID 43356123

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
The IUPAC name of ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate (CID 18370808) is ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate.
What is the SMILES notation for ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
The canonical SMILES for ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate is CCOC(=O)/C(CCCOc1ccc(F)cc1)=N/O.
What is the InChIKey of ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
The InChIKey is ZPYCJPAYOWRVBU-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-2-18-13(16)12(15-17)4-3-9-19-11-7-5-10(14)6-8-11/h5-8,17H,2-4,9H2,1H3/b15-12+.
What are the key properties of ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate has a molecular weight of 269.27 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate is sourced from PubChem (CID 18370808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).