4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione

C21H13NO5 — CID 154714925

IUPAC4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESO=C1C=CC2(C=C1)OC(=O)C(c1ccccc1)=C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13NO5/c23-17-10-12-21(13-11-17)19(15-6-8-16(9-7-15)22(25)26)18(20(24)27-21)14-4-2-1-3-5-14/h1-13H
InChIKeyVMDCIOJCVGXRIQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.50
Rot. Bonds3

About 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione

4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (PubChem CID 154714925) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
PubChem CID154714925
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESO=C1C=CC2(C=C1)OC(=O)C(c1ccccc1)=C2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13NO5/c23-17-10-12-21(13-11-17)19(15-6-8-16(9-7-15)22(25)26)18(20(24)27-21)14-4-2-1-3-5-14/h1-13H
InChIKeyVMDCIOJCVGXRIQ-UHFFFAOYSA-N
XLogP3.50
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-(hydroxymethyl)phenyl]-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 118723716
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
3-(4-chlorophenyl)-4-(4-nitrophenyl)furan-2,5-dione
CID 86081138
1-methyl-3-nitro-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122219358
methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
CID 155933498
4-(4-nitrophenyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
CID 14219932
8a-methyl-2-(4-nitrophenyl)-3-phenylindolizin-1-one
CID 46221132
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
7a-methyl-3-(4-nitrophenyl)-5,6-dihydro-4H-furo[2,3-b]pyran-2-one
CID 137352979
2-(4-nitrophenyl)-6-phenyl-4H-oxepin-7-one
CID 591854
1-nitro-4-phenylbenzene;sulfurochloridic acid
CID 23180093

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The IUPAC name of 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (CID 154714925) is 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.
What is the SMILES notation for 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The canonical SMILES for 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is O=C1C=CC2(C=C1)OC(=O)C(c1ccccc1)=C2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The InChIKey is VMDCIOJCVGXRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c23-17-10-12-21(13-11-17)19(15-6-8-16(9-7-15)22(25)26)18(20(24)27-21)14-4-2-1-3-5-14/h1-13H.
What are the key properties of 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione has a molecular weight of 359.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 154714925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).