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

C19H22N2O6 — CID 59907440

IUPACmethyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(COc2ccc([N+](=O)[O-])cc2)CC(C)=C(C)C1
InChIInChI=1S/C19H22N2O6/c1-12-9-14(11-27-16-7-5-15(6-8-16)21(23)24)17(10-13(12)2)18(20-26-4)19(22)25-3/h5-8H,9-11H2,1-4H3/b20-18+
InChIKeyRMYXWSMDZSWBTQ-CZIZESTLSA-N
MW374.39 g/mol
LogP3.58
Rot. Bonds7

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

methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (PubChem CID 59907440) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
PubChem CID59907440
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namemethyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(COc2ccc([N+](=O)[O-])cc2)CC(C)=C(C)C1
InChIInChI=1S/C19H22N2O6/c1-12-9-14(11-27-16-7-5-15(6-8-16)21(23)24)17(10-13(12)2)18(20-26-4)19(22)25-3/h5-8H,9-11H2,1-4H3/b20-18+
InChIKeyRMYXWSMDZSWBTQ-CZIZESTLSA-N
XLogP3.58
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[4,5-dimethyl-2-[[3-(4-nitrophenoxy)phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 172923563
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
(Z)-N-methoxy-1-(4-methylphenyl)-1-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methanimine
CID 6529063
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
methyl (2Z)-2-[4,5-dimethyl-2-[(Z)-2-phenylethenyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59971944
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
methyl 3-methyl-5-[(4-nitrophenoxy)methyl]furan-2-carboxylate
CID 38827514
3-(4-nitrophenoxy)propanoate
CID 6993075
1-methoxy-3-(4-nitrophenoxy)propan-2-one
CID 107508000

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (CID 59907440) is methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)C1=C(COc2ccc([N+](=O)[O-])cc2)CC(C)=C(C)C1.
What is the InChIKey of methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The InChIKey is RMYXWSMDZSWBTQ-CZIZESTLSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-12-9-14(11-27-16-7-5-15(6-8-16)21(23)24)17(10-13(12)2)18(20-26-4)19(22)25-3/h5-8H,9-11H2,1-4H3/b20-18+.
What are the key properties of methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate has a molecular weight of 374.39 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 59907440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).