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

C21H12BrNO7 — CID 1347141

IUPAC5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C21H12BrNO7/c22-17-10-13(23(26)27)6-8-15(17)18-9-7-14(28-18)11-16-19(24)29-21(30-20(16)25)12-4-2-1-3-5-12/h1-11,21H/b16-11-
InChIKeyZYRLBGBQHGAJIP-WJDWOHSUSA-N
MW470.23 g/mol
LogP4.80
Rot. Bonds4

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

5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 1347141) has the molecular formula C21H12BrNO7 and a molecular weight of 470.23 g/mol. Its IUPAC name is 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID1347141
Molecular FormulaC21H12BrNO7
Molecular Weight470.23 g/mol
Exact Mass468.98
IUPAC Name5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESO=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C21H12BrNO7/c22-17-10-13(23(26)27)6-8-15(17)18-9-7-14(28-18)11-16-19(24)29-21(30-20(16)25)12-4-2-1-3-5-12/h1-11,21H/b16-11-
InChIKeyZYRLBGBQHGAJIP-WJDWOHSUSA-N
XLogP4.80
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 54.80
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-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 21212643
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1341220
2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 4263294
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5345846
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50884409
(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 145408591
4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959123
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124542909
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667468
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102772
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione
CID 91564597

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 1347141) is 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is ZYRLBGBQHGAJIP-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H12BrNO7/c22-17-10-13(23(26)27)6-8-15(17)18-9-7-14(28-18)11-16-19(24)29-21(30-20(16)25)12-4-2-1-3-5-12/h1-11,21H/b16-11-.
What are the key properties of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 470.23 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 1347141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).