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

C23H32N2O5 — CID 54235640

IUPACethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
SMILESCC.CO/N=C(/C)c1nc(OCc2ccccc2C(OC)C(=O)OC)c(C)cc1C
InChIInChI=1S/C21H26N2O5.C2H6/c1-13-11-14(2)20(22-18(13)15(3)23-27-6)28-12-16-9-7-8-10-17(16)19(25-4)21(24)26-5;1-2/h7-11,19H,12H2,1-6H3;1-2H3/b23-15-;
InChIKeyQMJKVYPBFYLNFP-HNALGXGESA-N
MW416.52 g/mol
LogP4.53
Rot. Bonds8

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

ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate (PubChem CID 54235640) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
PubChem CID54235640
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nameethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate
SMILESCC.CO/N=C(/C)c1nc(OCc2ccccc2C(OC)C(=O)OC)c(C)cc1C
InChIInChI=1S/C21H26N2O5.C2H6/c1-13-11-14(2)20(22-18(13)15(3)23-27-6)28-12-16-9-7-8-10-17(16)19(25-4)21(24)26-5;1-2/h7-11,19H,12H2,1-6H3;1-2H3/b23-15-;
InChIKeyQMJKVYPBFYLNFP-HNALGXGESA-N
XLogP4.53
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.53
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-[(3,5-dichlorophenoxy)methyl]phenyl]-2-methoxyacetate
CID 101177991
methyl 2-[2-[(4-chlorophenoxy)methyl]phenyl]-2-methoxyacetate
CID 101177986
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
2-[2-[(3,4-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
CID 101178001
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
CID 18357810
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate
CID 18357827
2-methoxy-N-methyl-2-[2-[[2,4,5-tris(methylamino)phenoxy]methyl]phenyl]acetamide
CID 174772151
2-[2-[(2,4-dichlorophenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
CID 101177998
methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
CID 143317164
ethane;methyl (2E)-2-methoxyimino-2-[2-[(2,5,6-trimethylpyrimidin-4-yl)oxymethyl]phenyl]acetate
CID 172952412

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
The IUPAC name of ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate (CID 54235640) is ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate.
What is the SMILES notation for ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
The canonical SMILES for ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate is CC.CO/N=C(/C)c1nc(OCc2ccccc2C(OC)C(=O)OC)c(C)cc1C.
What is the InChIKey of ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
The InChIKey is QMJKVYPBFYLNFP-HNALGXGESA-N. The full InChI is InChI=1S/C21H26N2O5.C2H6/c1-13-11-14(2)20(22-18(13)15(3)23-27-6)28-12-16-9-7-8-10-17(16)19(25-4)21(24)26-5;1-2/h7-11,19H,12H2,1-6H3;1-2H3/b23-15-;.
What are the key properties of ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate?
ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate has a molecular weight of 416.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methoxy-2-[2-[[6-[(Z)-N-methoxy-C-methylcarbonimidoyl]-3,5-dimethyl-2-pyridinyl]oxymethyl]phenyl]acetate is sourced from PubChem (CID 54235640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).