[3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate

C20H22N2O4 — CID 54302078

IUPAC[3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate
SMILESCNC(=O)C(Cc1cccc(OC(=O)c2cc(C)ccc2C)c1)=NOC
InChIInChI=1S/C20H22N2O4/c1-13-8-9-14(2)17(10-13)20(24)26-16-7-5-6-15(11-16)12-18(22-25-4)19(23)21-3/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeySEXVGKNYCKYJGY-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.81
Rot. Bonds6

About [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate

[3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate (PubChem CID 54302078) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate
PubChem CID54302078
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate
SMILESCNC(=O)C(Cc1cccc(OC(=O)c2cc(C)ccc2C)c1)=NOC
InChIInChI=1S/C20H22N2O4/c1-13-8-9-14(2)17(10-13)20(24)26-16-7-5-6-15(11-16)12-18(22-25-4)19(23)21-3/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeySEXVGKNYCKYJGY-UHFFFAOYSA-N
XLogP2.81
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dimoxystrobin
CID 10936292
(E)-2-[2-(2,5-dimethylphenoxymethyl)phenyl]-2-methoxyimino-N-methylacetamide
CID 9797414
(6E,13E)-6-methoxyimino-5,5-dimethyl-13-[(4-pentan-3-yloxyphenyl)methylidene]-17-(trifluoromethyl)-11-oxa-3-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-2,12-dione
CID 177649099
(2E)-2-(Methoxyimino)-N-methyl-2-(4-methyl-2-phenoxyphenyl)acetamide
CID 76309318
(2E)-2-[2-[(3,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 76316463
2-[(2,5-Dimethylphenoxy)methyl]-alpha-(methoxyimino)-N-methylbenzeneacetamide
CID 54455346
(e)-2-(methoxyimino)-N-methyl-2-[a-(2,5-xylyloxy)-o-tolyl]acetamide
CID 135308460
(2E)-2-methoxyimino-N-methyl-2-[2-[(2,3,6-trimethylphenoxy)methyl]phenyl]acetamide
CID 76312931
(2E)-2-methoxyimino-N-methyl-2-[2-[(2,3,5-trimethylphenoxy)methyl]phenyl]acetamide
CID 76331044
phenyl 2-[(E)-N-methoxy-C-(methylcarbamoyl)carbonimidoyl]benzoate
CID 76331124
2-methoxyimino-N-methyl-2-[2-methyl-5-[[1-[3-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 85425677
(2Z)-2-methoxyimino-N-methyl-2-[2-methyl-5-[[(Z)-1-[3-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 88284924

Frequently Asked Questions

What is the IUPAC name of [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate?
The IUPAC name of [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate (CID 54302078) is [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate.
What is the SMILES notation for [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate?
The canonical SMILES for [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate is CNC(=O)C(Cc1cccc(OC(=O)c2cc(C)ccc2C)c1)=NOC.
What is the InChIKey of [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate?
The InChIKey is SEXVGKNYCKYJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-8-9-14(2)17(10-13)20(24)26-16-7-5-6-15(11-16)12-18(22-25-4)19(23)21-3/h5-11H,12H2,1-4H3,(H,21,23).
What are the key properties of [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate?
[3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate has a molecular weight of 354.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate is sourced from PubChem (CID 54302078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).