ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate

C23H31N3O5 — CID 54198306

IUPACethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
SMILESCC.CO/N=C(/C)c1nc(OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)cc1C
InChIInChI=1S/C21H25N3O5.C2H6/c1-13-11-14(2)20(22-18(13)15(3)23-27-5)29-12-16-9-7-8-10-17(16)19(24-28-6)21(25)26-4;1-2/h7-11H,12H2,1-6H3;1-2H3/b23-15-,24-19+;
InChIKeyPNKOMCIMTSTNKC-BEGXCYJBSA-N
MW429.52 g/mol
LogP4.20
Rot. Bonds8

About ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate

ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate (PubChem CID 54198306) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Nameethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
PubChem CID54198306
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nameethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
SMILESCC.CO/N=C(/C)c1nc(OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)cc1C
InChIInChI=1S/C21H25N3O5.C2H6/c1-13-11-14(2)20(22-18(13)15(3)23-27-5)29-12-16-9-7-8-10-17(16)19(24-28-6)21(25)26-4;1-2/h7-11H,12H2,1-6H3;1-2H3/b23-15-,24-19+;
InChIKeyPNKOMCIMTSTNKC-BEGXCYJBSA-N
XLogP4.20
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.20
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'}

Analyze ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
CID 54235640
ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate
CID 172952412
methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-(5-methylthiadiazol-4-yl)ethylideneamino]oxymethyl]phenyl]acetate
CID 130291848
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172
methyl 2-[2-[[2-(2-fluorophenyl)-5-methyl-1,3-thiazol-4-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 85335184
methyl 2-methoxyimino-2-[2-[(2-methoxyphenoxy)methyl]phenyl]acetate
CID 139669220
methyl (2E)-2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 18649055
methyl 2-[2-[(4-acetylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 54461346
methyl 2-methoxyimino-2-[2-[(2-propylphenoxy)methyl]phenyl]acetate
CID 139669242
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl (2E)-2-[2-[[3-(3,4-dimethylphenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 45276156
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
The IUPAC name of ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate (CID 54198306) is ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate.
What is the SMILES notation for ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
The canonical SMILES for ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate is CC.CO/N=C(/C)c1nc(OCc2ccccc2/C(=N\OC)C(=O)OC)c(C)cc1C.
What is the InChIKey of ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
The InChIKey is PNKOMCIMTSTNKC-BEGXCYJBSA-N. The full InChI is InChI=1S/C21H25N3O5.C2H6/c1-13-11-14(2)20(22-18(13)15(3)23-27-5)29-12-16-9-7-8-10-17(16)19(24-28-6)21(25)26-4;1-2/h7-11H,12H2,1-6H3;1-2H3/b23-15-,24-19+;.
What are the key properties of ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate has a molecular weight of 429.52 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate is sourced from PubChem (CID 54198306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).