ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C14H15ClN2O5 — CID 3408913

IUPACethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(COc2ccc(Cl)cc2C=NO)C1
InChIInChI=1S/C14H15ClN2O5/c1-2-20-14(18)12-6-11(22-17-12)8-21-13-4-3-10(15)5-9(13)7-16-19/h3-5,7,11,19H,2,6,8H2,1H3
InChIKeyYBEXMVBQSQLANY-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.23
Rot. Bonds6

About ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 3408913) has the molecular formula C14H15ClN2O5 and a molecular weight of 326.74 g/mol. Its IUPAC name is ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID3408913
Molecular FormulaC14H15ClN2O5
Molecular Weight326.74 g/mol
Exact Mass326.07
IUPAC Nameethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(COc2ccc(Cl)cc2C=NO)C1
InChIInChI=1S/C14H15ClN2O5/c1-2-20-14(18)12-6-11(22-17-12)8-21-13-4-3-10(15)5-9(13)7-16-19/h3-5,7,11,19H,2,6,8H2,1H3
InChIKeyYBEXMVBQSQLANY-UHFFFAOYSA-N
XLogP2.23
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 3408913) is ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(COc2ccc(Cl)cc2C=NO)C1.
What is the InChIKey of ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is YBEXMVBQSQLANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5/c1-2-20-14(18)12-6-11(22-17-12)8-21-13-4-3-10(15)5-9(13)7-16-19/h3-5,7,11,19H,2,6,8H2,1H3.
What are the key properties of ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 326.74 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-chloro-2-(hydroxyiminomethyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3408913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).