5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H21N3O8 — CID 168537794

IUPAC5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccccc1C(C)=NOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O8/c1-13(17-7-5-6-8-19(17)30-4)24-33-16-10-14(9-15(11-16)25(28)29)23-12-18-20(26)31-22(2,3)32-21(18)27/h5-12,23H,1-4H3
InChIKeyGINWFDPOYFCDQY-UHFFFAOYSA-N
MW455.42 g/mol
LogP3.54
Rot. Bonds7

About 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168537794) has the molecular formula C22H21N3O8 and a molecular weight of 455.42 g/mol. Its IUPAC name is 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168537794
Molecular FormulaC22H21N3O8
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1ccccc1C(C)=NOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O8/c1-13(17-7-5-6-8-19(17)30-4)24-33-16-10-14(9-15(11-16)25(28)29)23-12-18-20(26)31-22(2,3)32-21(18)27/h5-12,23H,1-4H3
InChIKeyGINWFDPOYFCDQY-UHFFFAOYSA-N
XLogP3.54
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-3-[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]propan-2-ol
CID 168637591
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxy-N,N-dimethylbenzamide
CID 168537487
N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenyl]acetamide
CID 168537431
2-[[3-[1-(4-methylphenyl)ethylideneamino]oxy-5-nitrophenyl]hydrazinylidene]propanedinitrile
CID 169340202
5-[(2,5-dimethoxy-3-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10948148
5-[[(6-methoxy-3-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4255799
5-[[3-methoxy-5-(tetrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537750
(Z)-1-(4-chlorophenyl)-N-(3,5-dinitrophenoxy)ethanimine
CID 23584012
N-(2,4-dimethoxyphenyl)-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168538130
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate
CID 168539630
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methoxyphenoxy]acetate
CID 168538101
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168537794) is 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1ccccc1C(C)=NOc1cc(NC=C2C(=O)OC(C)(C)OC2=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GINWFDPOYFCDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8/c1-13(17-7-5-6-8-19(17)30-4)24-33-16-10-14(9-15(11-16)25(28)29)23-12-18-20(26)31-22(2,3)32-21(18)27/h5-12,23H,1-4H3.
What are the key properties of 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 455.42 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[1-(2-methoxyphenyl)ethylideneamino]oxy-5-nitroanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168537794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).