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

C23H25N3O4 — CID 20703088

IUPAC(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)C1=C(Oc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1
InChIInChI=1S/C23H25N3O4/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/h5-12H,13-14H2,1-4H3,(H,24,27)/b26-22-
InChIKeyQYFUBVOANYXMIJ-ROMGYVFFSA-N
MW407.47 g/mol
LogP4.39
Rot. Bonds7

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

(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide (PubChem CID 20703088) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 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.

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
PubChem CID20703088
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N\OC)C1=C(Oc2cccc(Oc3ccccc3)n2)CC(C)=C(C)C1
InChIInChI=1S/C23H25N3O4/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/h5-12H,13-14H2,1-4H3,(H,24,27)/b26-22-
InChIKeyQYFUBVOANYXMIJ-ROMGYVFFSA-N
XLogP4.39
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.39
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'}

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Related Compounds

(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172960197
(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
(2E)-2-[4,5-dimethyl-2-(2-phenylethynyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide
CID 91426417
(2Z)-2-[4,5-dimethyl-2-(2-phenylethyl)cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide;ethane
CID 172964983
2-methoxyimino-N-methyl-2-[2-(4-phenoxyphenoxy)phenyl]acetamide
CID 54359900
(2E)-2-methoxyimino-N-methyl-2-phenylacetamide
CID 18413242
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
CID 91390445
CID 91390445
(2E)-2-[2-(1,4-dimethylpyrazol-3-yl)oxy-6-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 54022190
(2E)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
CID 59956522
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304

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?
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 (CID 20703088) is (2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide.
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?
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 is 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?
The InChIKey is QYFUBVOANYXMIJ-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H25N3O4/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/h5-12H,13-14H2,1-4H3,(H,24,27)/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?
(2Z)-2-[4,5-dimethyl-2-[(6-phenoxy-2-pyridinyl)oxy]cyclohexa-1,4-dien-1-yl]-2-methoxyimino-N-methylacetamide has a molecular weight of 407.47 g/mol, XLogP of 4.39, 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 is sourced from PubChem (CID 20703088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).