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

C24H19NO8 — CID 50888386

IUPAC2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3OCc3ccccc3)o2)C(=O)O1
InChIInChI=1S/C24H19NO8/c1-24(2)32-22(26)19(23(27)33-24)13-17-9-11-21(31-17)18-12-16(25(28)29)8-10-20(18)30-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3
InChIKeyMONJSDGKCLZQHI-UHFFFAOYSA-N
MW449.42 g/mol
LogP4.65
Rot. Bonds6

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

2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 50888386) has the molecular formula C24H19NO8 and a molecular weight of 449.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID50888386
Molecular FormulaC24H19NO8
Molecular Weight449.42 g/mol
Exact Mass449.11
IUPAC Name2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3OCc3ccccc3)o2)C(=O)O1
InChIInChI=1S/C24H19NO8/c1-24(2)32-22(26)19(23(27)33-24)13-17-9-11-21(31-17)18-12-16(25(28)29)8-10-20(18)30-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3
InChIKeyMONJSDGKCLZQHI-UHFFFAOYSA-N
XLogP4.65
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

2,2-dimethyl-5-[[5-(5-nitro-2-piperidin-1-ylphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 50888481
5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 21212643
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
(2Z)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 1001262
2,2-dimethyl-5-[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dioxane-4,6-dione
CID 2804326
1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3445213
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126397281
5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione (CID 50888386) is 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3OCc3ccccc3)o2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is MONJSDGKCLZQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO8/c1-24(2)32-22(26)19(23(27)33-24)13-17-9-11-21(31-17)18-12-16(25(28)29)8-10-20(18)30-14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[5-(5-nitro-2-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 449.42 g/mol, XLogP of 4.65, 6 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-phenylmethoxyphenyl)furan-2-yl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 50888386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).