methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

C20H23NO3 — CID 59971944

IUPACmethyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(\C(=O)OC)C1=C(/C=C\c2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C20H23NO3/c1-14-12-17(11-10-16-8-6-5-7-9-16)18(13-15(14)2)19(21-24-4)20(22)23-3/h5-11H,12-13H2,1-4H3/b11-10-,21-19-
InChIKeyOZIJMKYPOFAXPB-QRYKQRJUSA-N
MW325.41 g/mol
LogP4.30
Rot. Bonds5

About methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (PubChem CID 59971944) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
PubChem CID59971944
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(\C(=O)OC)C1=C(/C=C\c2ccccc2)CC(C)=C(C)C1
InChIInChI=1S/C20H23NO3/c1-14-12-17(11-10-16-8-6-5-7-9-16)18(13-15(14)2)19(21-24-4)20(22)23-3/h5-11H,12-13H2,1-4H3/b11-10-,21-19-
InChIKeyOZIJMKYPOFAXPB-QRYKQRJUSA-N
XLogP4.30
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
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'}

Analyze methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate with MolForge

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Related Compounds

ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
ethane;methyl (2Z)-2-(4,5-dimethyl-2-phenylsulfanylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172960304
methyl (2E)-2-[2-(4-fluorobenzoyl)-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971936
(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-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
methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59907440
methyl 2-methoxyimino-2-[2-(3-oxoprop-1-enyl)phenyl]acetate
CID 54460534
methyl (2E)-2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 90800488
methyl 2-[2-[(benzylideneamino)oxymethyl]phenyl]-2-methoxyiminoacetate
CID 72606228
methyl (E,1Z)-N-methoxy-3-phenylprop-2-enimidate
CID 12987045
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (CID 59971944) is methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is CO/N=C(\C(=O)OC)C1=C(/C=C\c2ccccc2)CC(C)=C(C)C1.
What is the InChIKey of methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The InChIKey is OZIJMKYPOFAXPB-QRYKQRJUSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-12-17(11-10-16-8-6-5-7-9-16)18(13-15(14)2)19(21-24-4)20(22)23-3/h5-11H,12-13H2,1-4H3/b11-10-,21-19-.
What are the key properties of methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate has a molecular weight of 325.41 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 59971944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).