methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

C26H25N3O7 — CID 59907460

IUPACmethyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(COc2cccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)c2)CC(C)=C(C)C1
InChIInChI=1S/C26H25N3O7/c1-16-10-19(23(11-17(16)2)25(28-34-4)26(30)33-3)15-35-20-6-5-7-21(13-20)36-22-8-9-24(29(31)32)18(12-22)14-27/h5-9,12-13H,10-11,15H2,1-4H3/b28-25+
InChIKeyKPGWLBOVZRMMBP-AZPGRJICSA-N
MW491.50 g/mol
LogP5.24
Rot. Bonds9

About methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (PubChem CID 59907460) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
PubChem CID59907460
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Namemethyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(COc2cccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)c2)CC(C)=C(C)C1
InChIInChI=1S/C26H25N3O7/c1-16-10-19(23(11-17(16)2)25(28-34-4)26(30)33-3)15-35-20-6-5-7-21(13-20)36-22-8-9-24(29(31)32)18(12-22)14-27/h5-9,12-13H,10-11,15H2,1-4H3/b28-25+
InChIKeyKPGWLBOVZRMMBP-AZPGRJICSA-N
XLogP5.24
TPSA133.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125
2-(3-cyano-4-nitrophenoxy)-6-fluorobenzonitrile
CID 115501499
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376
N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
CID 142761150
5-(2-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500593
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (CID 59907460) is methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)C1=C(COc2cccc(Oc3ccc([N+](=O)[O-])c(C#N)c3)c2)CC(C)=C(C)C1.
What is the InChIKey of methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The InChIKey is KPGWLBOVZRMMBP-AZPGRJICSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-16-10-19(23(11-17(16)2)25(28-34-4)26(30)33-3)15-35-20-6-5-7-21(13-20)36-22-8-9-24(29(31)32)18(12-22)14-27/h5-9,12-13H,10-11,15H2,1-4H3/b28-25+.
What are the key properties of methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate has a molecular weight of 491.50 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[[3-(3-cyano-4-nitrophenoxy)phenoxy]methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 59907460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).