ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate

C20H27N3O4 — CID 172952412

IUPACethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate
SMILESCC.CO/N=C(/C(=O)OC)c1ccccc1COc1nc(C)nc(C)c1C
InChIInChI=1S/C18H21N3O4.C2H6/c1-11-12(2)19-13(3)20-17(11)25-10-14-8-6-7-9-15(14)16(21-24-5)18(22)23-4;1-2/h6-9H,10H2,1-5H3;1-2H3/b21-16+;
InChIKeyKKFIBXKXKKKFDY-JEBHESKQSA-N
MW373.45 g/mol
LogP3.53
Rot. Bonds6

About ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate

ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate (PubChem CID 172952412) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate.

Molecular Properties

Compound Nameethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate
PubChem CID172952412
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate
SMILESCC.CO/N=C(/C(=O)OC)c1ccccc1COc1nc(C)nc(C)c1C
InChIInChI=1S/C18H21N3O4.C2H6/c1-11-12(2)19-13(3)20-17(11)25-10-14-8-6-7-9-15(14)16(21-24-5)18(22)23-4;1-2/h6-9H,10H2,1-5H3;1-2H3/b21-16+;
InChIKeyKKFIBXKXKKKFDY-JEBHESKQSA-N
XLogP3.53
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

ethane;methyl (2E)-2-methoxyimino-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
CID 54198306
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 (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
methyl 2-[2-[[4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 90795035
methyl (2E)-2-[2-[(4-iodo-2-methylphenoxy)methyl]phenyl]-2-methoxyiminoacetate
CID 22864172
methyl (2E)-2-[2-[[2-(2,2-dichloroethenyl)-6-methylphenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 87559356
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
methyl 2-methoxyimino-2-[2-[(2-prop-1-enylphenoxy)methyl]phenyl]acetate
CID 139669238

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate?
The IUPAC name of ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate (CID 172952412) is ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate.
What is the SMILES notation for ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate?
The canonical SMILES for ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate is CC.CO/N=C(/C(=O)OC)c1ccccc1COc1nc(C)nc(C)c1C.
What is the InChIKey of ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate?
The InChIKey is KKFIBXKXKKKFDY-JEBHESKQSA-N. The full InChI is InChI=1S/C18H21N3O4.C2H6/c1-11-12(2)19-13(3)20-17(11)25-10-14-8-6-7-9-15(14)16(21-24-5)18(22)23-4;1-2/h6-9H,10H2,1-5H3;1-2H3/b21-16+;.
What are the key properties of ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate?
ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate has a molecular weight of 373.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate is sourced from PubChem (CID 172952412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).