methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate

C23H25N3O5 — CID 45276497

IUPACmethyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(OC)cc2)nn1C
InChIInChI=1S/C23H25N3O5/c1-15-20(16-10-12-18(28-3)13-11-16)24-26(2)22(15)31-14-17-8-6-7-9-19(17)21(25-30-5)23(27)29-4/h6-13H,14H2,1-5H3/b25-21+
InChIKeyKYAKYTFTBNSVRI-NJNXFGOHSA-N
MW423.47 g/mol
LogP3.51
Rot. Bonds8

About methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate

methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate (PubChem CID 45276497) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate
PubChem CID45276497
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate
SMILESCO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(OC)cc2)nn1C
InChIInChI=1S/C23H25N3O5/c1-15-20(16-10-12-18(28-3)13-11-16)24-26(2)22(15)31-14-17-8-6-7-9-19(17)21(25-30-5)23(27)29-4/h6-13H,14H2,1-5H3/b25-21+
InChIKeyKYAKYTFTBNSVRI-NJNXFGOHSA-N
XLogP3.51
TPSA84.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate?
The IUPAC name of methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate (CID 45276497) is methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate.
What is the SMILES notation for methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate?
The canonical SMILES for methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate is CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(OC)cc2)nn1C.
What is the InChIKey of methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate?
The InChIKey is KYAKYTFTBNSVRI-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15-20(16-10-12-18(28-3)13-11-16)24-26(2)22(15)31-14-17-8-6-7-9-19(17)21(25-30-5)23(27)29-4/h6-13H,14H2,1-5H3/b25-21+.
What are the key properties of methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate?
methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate has a molecular weight of 423.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methoxyimino-2-[2-[[3-(4-methoxyphenyl)-1,4-dimethylpyrazol-5-yl]oxymethyl]phenyl]acetate is sourced from PubChem (CID 45276497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).