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

C21H13NO5 — CID 118723714

IUPAC3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESO=C1C=CC2(C=C1)OC(=O)C(c1ccc([N+](=O)[O-])cc1)=C2c1ccccc1
InChIInChI=1S/C21H13NO5/c23-17-10-12-21(13-11-17)19(15-4-2-1-3-5-15)18(20(24)27-21)14-6-8-16(9-7-14)22(25)26/h1-13H
InChIKeyLAHAOXZYTURRBQ-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.50
Rot. Bonds3

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

3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (PubChem CID 118723714) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
PubChem CID118723714
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
SMILESO=C1C=CC2(C=C1)OC(=O)C(c1ccc([N+](=O)[O-])cc1)=C2c1ccccc1
InChIInChI=1S/C21H13NO5/c23-17-10-12-21(13-11-17)19(15-4-2-1-3-5-15)18(20(24)27-21)14-6-8-16(9-7-14)22(25)26/h1-13H
InChIKeyLAHAOXZYTURRBQ-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The IUPAC name of 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione (CID 118723714) is 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione.
What is the SMILES notation for 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The canonical SMILES for 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is O=C1C=CC2(C=C1)OC(=O)C(c1ccc([N+](=O)[O-])cc1)=C2c1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
The InChIKey is LAHAOXZYTURRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c23-17-10-12-21(13-11-17)19(15-4-2-1-3-5-15)18(20(24)27-21)14-6-8-16(9-7-14)22(25)26/h1-13H.
What are the key properties of 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione?
3-(4-nitrophenyl)-4-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 3-(4-nitrophenyl)-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione is sourced from PubChem (CID 118723714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).