methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

C23H23ClN4O5 — CID 11698492

IUPACmethyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O5/c1-15-20(22(28(2)26-15)33-18-11-9-17(24)10-12-18)13-25-32-14-16-7-5-6-8-19(16)21(27-31-4)23(29)30-3/h5-13H,14H2,1-4H3/b25-13+,27-21+
InChIKeyMRWWXFSQADOGPG-WATRGXKZSA-N
MW470.91 g/mol
LogP4.25
Rot. Bonds9

About methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (PubChem CID 11698492) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
PubChem CID11698492
Molecular FormulaC23H23ClN4O5
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Namemethyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN4O5/c1-15-20(22(28(2)26-15)33-18-11-9-17(24)10-12-18)13-25-32-14-16-7-5-6-8-19(16)21(27-31-4)23(29)30-3/h5-13H,14H2,1-4H3/b25-13+,27-21+
InChIKeyMRWWXFSQADOGPG-WATRGXKZSA-N
XLogP4.25
TPSA96.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate (CID 11698492) is methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(Cl)cc1.
What is the InChIKey of methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
The InChIKey is MRWWXFSQADOGPG-WATRGXKZSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-15-20(22(28(2)26-15)33-18-11-9-17(24)10-12-18)13-25-32-14-16-7-5-6-8-19(16)21(27-31-4)23(29)30-3/h5-13H,14H2,1-4H3/b25-13+,27-21+.
What are the key properties of methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate has a molecular weight of 470.91 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[(E)-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 11698492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).