(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane

C29H43N3O4 — CID 172960197

IUPAC(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
SMILESCC.CC.CC.CNC(=O)/C(=N\OC)C1=C(Oc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1
InChIInChI=1S/C23H25N3O4.3C2H6/c1-15-13-18(22(26-28-4)23(27)24-3)19(14-16(15)2)30-21-12-8-11-20(25-21)29-17-9-6-5-7-10-17;3*1-2/h5-12H,13-14H2,1-4H3,(H,24,27);3*1-2H3/b26-22-;;;
InChIKeyAHSLJLLPWDNXAL-NOBAVLEISA-N
MW497.68 g/mol
LogP7.46
Rot. Bonds7

About (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane

(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane (PubChem CID 172960197) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane.

Molecular Properties

Compound Name(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
PubChem CID172960197
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
SMILESCC.CC.CC.CNC(=O)/C(=N\OC)C1=C(Oc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1
InChIInChI=1S/C23H25N3O4.3C2H6/c1-15-13-18(22(26-28-4)23(27)24-3)19(14-16(15)2)30-21-12-8-11-20(25-21)29-17-9-6-5-7-10-17;3*1-2/h5-12H,13-14H2,1-4H3,(H,24,27);3*1-2H3/b26-22-;;;
InChIKeyAHSLJLLPWDNXAL-NOBAVLEISA-N
XLogP7.46
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane with MolForge

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Launch Full Analysis

Related Compounds

(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 20703088
(2Z)-2-(4,5-dimethyl-2-phenoxycyclohexa-1,4-dien-1-yl)-2-methoxyimino-N-methylacetamide
CID 20703089
(2E)-2-[4,5-dimethyl-2-[2-(6-phenoxy-2-pyridinyl)ethynyl]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 90808315
(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172964983
(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 91426417
2-methoxyimino-N-methyl-2-[2-(4-phenoxyphenoxy)phenyl]acetamide
CID 54359900
(2E)-2-methoxyimino-N-methyl-2-phenylacetamide
CID 18413242
CID 91390445
CID 91390445
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
(2E)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
CID 59956522
2-[2-(4-chlorophenoxy)phenyl]-2-methoxyimino-N-methylacetamide
CID 54158947
2-[2-(4-tert-butylphenoxy)phenyl]-2-methoxyimino-N-methylacetamide
CID 54137319

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
The IUPAC name of (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane (CID 172960197) is (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane.
What is the SMILES notation for (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
The canonical SMILES for (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane is CC.CC.CC.CNC(=O)/C(=N\OC)C1=C(Oc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1.
What is the InChIKey of (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
The InChIKey is AHSLJLLPWDNXAL-NOBAVLEISA-N. The full InChI is InChI=1S/C23H25N3O4.3C2H6/c1-15-13-18(22(26-28-4)23(27)24-3)19(14-16(15)2)30-21-12-8-11-20(25-21)29-17-9-6-5-7-10-17;3*1-2/h5-12H,13-14H2,1-4H3,(H,24,27);3*1-2H3/b26-22-;;;.
What are the key properties of (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane?
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane has a molecular weight of 497.68 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane is sourced from PubChem (CID 172960197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).