(2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide

C21H28N2O3 — CID 20703086

IUPAC(2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)C1=C(C(C)(C)Oc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C21H28N2O3/c1-14-12-17(19(23-25-6)20(24)22-5)18(13-15(14)2)21(3,4)26-16-10-8-7-9-11-16/h7-11H,12-13H2,1-6H3,(H,22,24)/b23-19-
InChIKeyRDWKBEPTPHLVKR-NMWGTECJSA-N
MW356.47 g/mol
LogP4.02
Rot. Bonds6

About (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide

(2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide (PubChem CID 20703086) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
PubChem CID20703086
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)C1=C(C(C)(C)Oc2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C21H28N2O3/c1-14-12-17(19(23-25-6)20(24)22-5)18(13-15(14)2)21(3,4)26-16-10-8-7-9-11-16/h7-11H,12-13H2,1-6H3,(H,22,24)/b23-19-
InChIKeyRDWKBEPTPHLVKR-NMWGTECJSA-N
XLogP4.02
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide (CID 20703086) is (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N\OC)C1=C(C(C)(C)Oc2ccccc2)CC(C)=C(C)C1.
What is the InChIKey of (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
The InChIKey is RDWKBEPTPHLVKR-NMWGTECJSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-12-17(19(23-25-6)20(24)22-5)18(13-15(14)2)21(3,4)26-16-10-8-7-9-11-16/h7-11H,12-13H2,1-6H3,(H,22,24)/b23-19-.
What are the key properties of (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide?
(2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide has a molecular weight of 356.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,5-dimethyl-2-(2-phenoxypropan-2-yl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 20703086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).