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

C22H15NO8 — CID 21212643

IUPAC5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1
InChIInChI=1S/C22H15NO8/c1-28-19-11-14(23(26)27)7-9-16(19)18-10-8-15(29-18)12-17-20(24)30-22(31-21(17)25)13-5-3-2-4-6-13/h2-12,22H,1H3/b17-12-
InChIKeyBTIPXSSVMXFIQP-ATVHPVEESA-N
MW421.36 g/mol
LogP4.05
Rot. Bonds5

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

5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (PubChem CID 21212643) has the molecular formula C22H15NO8 and a molecular weight of 421.36 g/mol. Its IUPAC name is 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
PubChem CID21212643
Molecular FormulaC22H15NO8
Molecular Weight421.36 g/mol
Exact Mass421.08
IUPAC Name5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1
InChIInChI=1S/C22H15NO8/c1-28-19-11-14(23(26)27)7-9-16(19)18-10-8-15(29-18)12-17-20(24)30-22(31-21(17)25)13-5-3-2-4-6-13/h2-12,22H,1H3/b17-12-
InChIKeyBTIPXSSVMXFIQP-ATVHPVEESA-N
XLogP4.05
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.05
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

5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
(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-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1341220
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372174
(5E)-1-(2-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253433
1-(4-fluorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1313290
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3436539
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147688
2-[(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126147586
4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959123

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione (CID 21212643) is 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)o1.
What is the InChIKey of 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
The InChIKey is BTIPXSSVMXFIQP-ATVHPVEESA-N. The full InChI is InChI=1S/C22H15NO8/c1-28-19-11-14(23(26)27)7-9-16(19)18-10-8-15(29-18)12-17-20(24)30-22(31-21(17)25)13-5-3-2-4-6-13/h2-12,22H,1H3/b17-12-.
What are the key properties of 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione?
5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione has a molecular weight of 421.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 21212643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).