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

C44H49N3O12 — CID 172923563

About 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

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 (PubChem CID 172923563) has the molecular formula C44H49N3O12 and a molecular weight of 811.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 172923563
• Molecular Formula: C44H49N3O12
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.33
• IUPAC Name: 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
• SMILES: CO/N=C(/C(=O)OC)C1=C(COc2cccc(O)c2)CC(C)=C(C)C1.CO/N=C(/C(=O)OC)C1=C(COc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)CC(C)=C(C)C1
• InChI: InChI=1S/C25H26N2O7.C19H23NO5/c1-16-12-18(23(13-17(16)2)24(26-32-4)25(28)31-3)15-33-21-6-5-7-22(14-21)34-20-10-8-19(9-11-20)27(29)30;1-12-8-14(11-25-16-7-5-6-15(21)10-16)17(9-13(12)2)18(20-24-4)19(22)23-3/h5-11,14H,12-13,15H2,1-4H3;5-7,10,21H,8-9,11H2,1-4H3/b26-24+;20-18+
• InChIKey: NDDUIJWPKFKDGQ-CSCFOWENSA-N
• XLogP: 8.74
• TPSA: 186.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CO/N=C(/C(=O)OC)C1=C(COc2cccc(O)c2)CC(C)=C(C)C1.CO/N=C(/C(=O)OC)C1=C(COc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)CC(C)=C(C)C1.

What is the InChIKey of 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?

The InChIKey is NDDUIJWPKFKDGQ-CSCFOWENSA-N. The full InChI is InChI=1S/C25H26N2O7.C19H23NO5/c1-16-12-18(23(13-17(16)2)24(26-32-4)25(28)31-3)15-33-21-6-5-7-22(14-21)34-20-10-8-19(9-11-20)27(29)30;1-12-8-14(11-25-16-7-5-6-15(21)10-16)17(9-13(12)2)18(20-24-4)19(22)23-3/h5-11,14H,12-13,15H2,1-4H3;5-7,10,21H,8-9,11H2,1-4H3/b26-24+;20-18+.

What are the key properties of 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?

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 has a molecular weight of 811.89 g/mol, XLogP of 8.74, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 172923563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).