ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate

C14H18BrNO4 — CID 73432786

IUPACethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate
SMILESCCOC(=O)C(CCCOc1ccc(C)cc1Br)=NO
InChIInChI=1S/C14H18BrNO4/c1-3-19-14(17)12(16-18)5-4-8-20-13-7-6-10(2)9-11(13)15/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeyKFLJPOQITBHCDJ-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.31
Rot. Bonds7

About ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate

ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate (PubChem CID 73432786) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate
PubChem CID73432786
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Nameethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate
SMILESCCOC(=O)C(CCCOc1ccc(C)cc1Br)=NO
InChIInChI=1S/C14H18BrNO4/c1-3-19-14(17)12(16-18)5-4-8-20-13-7-6-10(2)9-11(13)15/h6-7,9,18H,3-5,8H2,1-2H3
InChIKeyKFLJPOQITBHCDJ-UHFFFAOYSA-N
XLogP3.31
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.31
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

4-(2-bromo-4-methylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 19202702
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
butyl 2-(2-bromo-4-methylphenoxy)acetate
CID 54940989
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-4-(2-bromo-4-methylphenoxy)butanamide
CID 19208092
3-(2-bromo-4-methylphenoxy)propanethioamide
CID 28602618
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841
(2-bromo-4-methylphenyl) 4-(2-bromo-4-propan-2-ylphenoxy)butanoate
CID 19206397
4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
CID 56820513
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate?
The IUPAC name of ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate (CID 73432786) is ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate.
What is the SMILES notation for ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate?
The canonical SMILES for ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate is CCOC(=O)C(CCCOc1ccc(C)cc1Br)=NO.
What is the InChIKey of ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate?
The InChIKey is KFLJPOQITBHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-3-19-14(17)12(16-18)5-4-8-20-13-7-6-10(2)9-11(13)15/h6-7,9,18H,3-5,8H2,1-2H3.
What are the key properties of ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate?
ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate has a molecular weight of 344.21 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-4-methylphenoxy)-2-hydroxyiminopentanoate is sourced from PubChem (CID 73432786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).