methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate

C26H30N4O12 — CID 24740350

IUPACmethyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate
SMILESCCC(Oc1c(/C=N/N=C/c2cc([N+](=O)[O-])cc(OC)c2OC(CC)C(=O)OC)cc([N+](=O)[O-])cc1OC)C(=O)OC
InChIInChI=1S/C26H30N4O12/c1-7-19(25(31)39-5)41-23-15(9-17(29(33)34)11-21(23)37-3)13-27-28-14-16-10-18(30(35)36)12-22(38-4)24(16)42-20(8-2)26(32)40-6/h9-14,19-20H,7-8H2,1-6H3/b27-13+,28-14+
InChIKeyOACYJKKGQVWHCX-OCHFTUDZSA-N
MW590.54 g/mol
LogP3.63
Rot. Bonds15

About methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate

methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate (PubChem CID 24740350) has the molecular formula C26H30N4O12 and a molecular weight of 590.54 g/mol. Its IUPAC name is methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate
PubChem CID24740350
Molecular FormulaC26H30N4O12
Molecular Weight590.54 g/mol
Exact Mass590.19
IUPAC Namemethyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate
SMILESCCC(Oc1c(/C=N/N=C/c2cc([N+](=O)[O-])cc(OC)c2OC(CC)C(=O)OC)cc([N+](=O)[O-])cc1OC)C(=O)OC
InChIInChI=1S/C26H30N4O12/c1-7-19(25(31)39-5)41-23-15(9-17(29(33)34)11-21(23)37-3)13-27-28-14-16-10-18(30(35)36)12-22(38-4)24(16)42-20(8-2)26(32)40-6/h9-14,19-20H,7-8H2,1-6H3/b27-13+,28-14+
InChIKeyOACYJKKGQVWHCX-OCHFTUDZSA-N
XLogP3.63
TPSA200.52 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate with MolForge

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Related Compounds

(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
2-[(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 70180753
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
1-hydroxy-2-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]guanidine
CID 139982862
2-[2-[[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 168621164
methyl 4-bromo-2-(2-bromo-6-fluoro-4-nitrophenoxy)butanoate
CID 178163944
2-[(2-hydroxyethylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 136704595
1,2-bis[(E)-(2-methoxy-4-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 21446273
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
1,1-diamino-N-[(2-methoxy-3,5-dinitrophenyl)methylideneamino]methanimine oxide
CID 173236987
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodoanilino)butanamide
CID 135567832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate?
The IUPAC name of methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate (CID 24740350) is methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate.
What is the SMILES notation for methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate?
The canonical SMILES for methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate is CCC(Oc1c(/C=N/N=C/c2cc([N+](=O)[O-])cc(OC)c2OC(CC)C(=O)OC)cc([N+](=O)[O-])cc1OC)C(=O)OC.
What is the InChIKey of methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate?
The InChIKey is OACYJKKGQVWHCX-OCHFTUDZSA-N. The full InChI is InChI=1S/C26H30N4O12/c1-7-19(25(31)39-5)41-23-15(9-17(29(33)34)11-21(23)37-3)13-27-28-14-16-10-18(30(35)36)12-22(38-4)24(16)42-20(8-2)26(32)40-6/h9-14,19-20H,7-8H2,1-6H3/b27-13+,28-14+.
What are the key properties of methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate?
methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate has a molecular weight of 590.54 g/mol, XLogP of 3.63, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-6-[(E)-[(E)-[3-methoxy-2-(1-methoxy-1-oxobutan-2-yl)oxy-5-nitrophenyl]methylidenehydrazinylidene]methyl]-4-nitrophenoxy]butanoate is sourced from PubChem (CID 24740350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).