ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate

C12H14ClNO5 — CID 5399155

IUPACethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC
InChIInChI=1S/C12H14ClNO5/c1-3-18-11(15)7-19-12-8(6-14-16)4-9(13)5-10(12)17-2/h4-6,16H,3,7H2,1-2H3/b14-6-
InChIKeyOJYOXWFALNHYGF-NSIKDUERSA-N
MW287.70 g/mol
LogP2.10
Rot. Bonds6

About ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate

ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate (PubChem CID 5399155) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate
PubChem CID5399155
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Nameethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC
InChIInChI=1S/C12H14ClNO5/c1-3-18-11(15)7-19-12-8(6-14-16)4-9(13)5-10(12)17-2/h4-6,16H,3,7H2,1-2H3/b14-6-
InChIKeyOJYOXWFALNHYGF-NSIKDUERSA-N
XLogP2.10
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate (CID 5399155) is ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(/C=N\O)cc(Cl)cc1OC.
What is the InChIKey of ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate?
The InChIKey is OJYOXWFALNHYGF-NSIKDUERSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-3-18-11(15)7-19-12-8(6-14-16)4-9(13)5-10(12)17-2/h4-6,16H,3,7H2,1-2H3/b14-6-.
What are the key properties of ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate?
ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate has a molecular weight of 287.70 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 5399155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).