5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione

C21H13NO7 — CID 1341220

IUPAC5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H13NO7/c23-19-16(20(24)29-21(28-19)13-6-2-1-3-7-13)12-14-10-11-18(27-14)15-8-4-5-9-17(15)22(25)26/h1-12,21H/b16-12-
InChIKeyYBEZJYXCPQMYMB-VBKFSLOCSA-N
MW391.34 g/mol
LogP4.04
Rot. Bonds4

About 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione

5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 1341220) has the molecular formula C21H13NO7 and a molecular weight of 391.34 g/mol. Its IUPAC name is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID1341220
Molecular FormulaC21H13NO7
Molecular Weight391.34 g/mol
Exact Mass391.07
IUPAC Name5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C21H13NO7/c23-19-16(20(24)29-21(28-19)13-6-2-1-3-7-13)12-14-10-11-18(27-14)15-8-4-5-9-17(15)22(25)26/h1-12,21H/b16-12-
InChIKeyYBEZJYXCPQMYMB-VBKFSLOCSA-N
XLogP4.04
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 21212643
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]furan-2-one
CID 914574
(4Z)-2-methyl-4-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
CID 5440460
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
CID 3096631
(5Z)-1-(4-fluorophenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1312884
4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959123
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 34258040
3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enal
CID 4771794
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372
(5E)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135699268

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 1341220) is 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is YBEZJYXCPQMYMB-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H13NO7/c23-19-16(20(24)29-21(28-19)13-6-2-1-3-7-13)12-14-10-11-18(27-14)15-8-4-5-9-17(15)22(25)26/h1-12,21H/b16-12-.
What are the key properties of 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 391.34 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1341220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).