2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione

C22H22N2O7 — CID 50888481

IUPAC2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3N3CCCCC3)o2)C(=O)O1
InChIInChI=1S/C22H22N2O7/c1-22(2)30-20(25)17(21(26)31-22)13-15-7-9-19(29-15)16-12-14(24(27)28)6-8-18(16)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyBRDAXAAYJYLNEY-UHFFFAOYSA-N
MW426.43 g/mol
LogP4.06
Rot. Bonds4

About 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 50888481) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID50888481
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3N3CCCCC3)o2)C(=O)O1
InChIInChI=1S/C22H22N2O7/c1-22(2)30-20(25)17(21(26)31-22)13-15-7-9-19(29-15)16-12-14(24(27)28)6-8-18(16)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyBRDAXAAYJYLNEY-UHFFFAOYSA-N
XLogP4.06
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_A(478)', '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'}

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Related Compounds

2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 50888386
2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2804326
(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340621
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5345846
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260007
8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 19656171
(5E)-1-(2-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253433
(5E)-1-(2-hydroxyethyl)-4-methyl-5-[[5-(3-nitro-4-piperidin-1-ylphenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50884861
5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 21212643
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3625340

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (CID 50888481) is 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3N3CCCCC3)o2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is BRDAXAAYJYLNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-22(2)30-20(25)17(21(26)31-22)13-15-7-9-19(29-15)16-12-14(24(27)28)6-8-18(16)23-10-4-3-5-11-23/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 426.43 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 50888481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).