2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate

C39H48ClN3O7 — CID 172917326

IUPAC2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
SMILESC.CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.CO/N=C(/C(=O)OC)c1ccccc1CCl.Cc1ccc(C)c(O)c1
InChIInChI=1S/C19H22N2O3.C11H12ClNO3.C8H10O.CH4/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3;1-15-11(14)10(13-16-2)9-6-4-3-5-8(9)7-12;1-6-3-4-7(2)8(9)5-6;/h5-11H,12H2,1-4H3,(H,20,22);3-6H,7H2,1-2H3;3-5,9H,1-2H3;1H4/b21-18+;13-10+;;
InChIKeyKXKDEROQZOPLLH-MVRIMFHLSA-N
MW706.28 g/mol
LogP7.57
Rot. Bonds10

About 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate

2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate (PubChem CID 172917326) has the molecular formula C39H48ClN3O7 and a molecular weight of 706.28 g/mol. Its IUPAC name is 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Name2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
PubChem CID172917326
Molecular FormulaC39H48ClN3O7
Molecular Weight706.28 g/mol
Exact Mass705.32
IUPAC Name2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
SMILESC.CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.CO/N=C(/C(=O)OC)c1ccccc1CCl.Cc1ccc(C)c(O)c1
InChIInChI=1S/C19H22N2O3.C11H12ClNO3.C8H10O.CH4/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3;1-15-11(14)10(13-16-2)9-6-4-3-5-8(9)7-12;1-6-3-4-7(2)8(9)5-6;/h5-11H,12H2,1-4H3,(H,20,22);3-6H,7H2,1-2H3;3-5,9H,1-2H3;1H4/b21-18+;13-10+;;
InChIKeyKXKDEROQZOPLLH-MVRIMFHLSA-N
XLogP7.57
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.28
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetohydrazide
CID 86584675
(2Z)-2-methoxyimino-N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]acetamide
CID 15335383
(2Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylideneacetamide
CID 18715723
(2E)-2-[2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 59898777
(2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide;methyl (2E)-2-[2-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-2-methoxyiminoacetate
CID 172928235
(2E)-2-[2-[[2-(2,2-dichloroethenyl)-4-methylphenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87559446
methyl (2Z)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate
CID 11064561
2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87316657
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
(2E)-2-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-2-methoxyiminoacetyl chloride
CID 22878398
2-[2-[(3-chloro-5-methylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 142647261
(2E)-2-methoxyimino-N-methyl-2-[2-(pyrimidin-2-yloxymethyl)phenyl]acetamide
CID 19429899

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate?
The IUPAC name of 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate (CID 172917326) is 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate.
What is the SMILES notation for 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate?
The canonical SMILES for 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate is C.CNC(=O)/C(=N/OC)c1ccccc1COc1cc(C)ccc1C.CO/N=C(/C(=O)OC)c1ccccc1CCl.Cc1ccc(C)c(O)c1.
What is the InChIKey of 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate?
The InChIKey is KXKDEROQZOPLLH-MVRIMFHLSA-N. The full InChI is InChI=1S/C19H22N2O3.C11H12ClNO3.C8H10O.CH4/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3;1-15-11(14)10(13-16-2)9-6-4-3-5-8(9)7-12;1-6-3-4-7(2)8(9)5-6;/h5-11H,12H2,1-4H3,(H,20,22);3-6H,7H2,1-2H3;3-5,9H,1-2H3;1H4/b21-18+;13-10+;;.
What are the key properties of 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate?
2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate has a molecular weight of 706.28 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylphenol;(2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide;methane;methyl (2E)-2-[2-(chloromethyl)phenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 172917326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).