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

C12H14FNO4 — CID 18370994

IUPACmethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
SMILESCOC(=O)/C(CCCOc1ccc(F)cc1)=N/O
InChIInChI=1S/C12H14FNO4/c1-17-12(15)11(14-16)3-2-8-18-10-6-4-9(13)5-7-10/h4-7,16H,2-3,8H2,1H3/b14-11+
InChIKeyACBPJAJZOLEZOD-SDNWHVSQSA-N
MW255.25 g/mol
LogP1.99
Rot. Bonds6

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

methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate (PubChem CID 18370994) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate.

Molecular Properties

Compound Namemethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
PubChem CID18370994
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Namemethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
SMILESCOC(=O)/C(CCCOc1ccc(F)cc1)=N/O
InChIInChI=1S/C12H14FNO4/c1-17-12(15)11(14-16)3-2-8-18-10-6-4-9(13)5-7-10/h4-7,16H,2-3,8H2,1H3/b14-11+
InChIKeyACBPJAJZOLEZOD-SDNWHVSQSA-N
XLogP1.99
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.99
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

ethyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate
CID 18370808
methyl 7-[4-[(4-fluorophenyl)methoxy]phenyl]-2-hydroxyiminoheptanoate
CID 139937310
4-(4-fluorophenoxy)butanamide
CID 43244704
5-(4-fluorophenoxy)-2-oxopentanoic acid
CID 57302572
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 110678607
N-(2-amino-2-oxoethyl)-4-(4-fluorophenoxy)butanamide
CID 60724760
4-(4-fluorophenoxy)-N-phenylbutanamide
CID 60723715

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
The IUPAC name of methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate (CID 18370994) is methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate.
What is the SMILES notation for methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
The canonical SMILES for methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate is COC(=O)/C(CCCOc1ccc(F)cc1)=N/O.
What is the InChIKey of methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
The InChIKey is ACBPJAJZOLEZOD-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-17-12(15)11(14-16)3-2-8-18-10-6-4-9(13)5-7-10/h4-7,16H,2-3,8H2,1H3/b14-11+.
What are the key properties of methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate?
methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate has a molecular weight of 255.25 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-(4-fluorophenoxy)-2-hydroxyiminopentanoate is sourced from PubChem (CID 18370994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).