4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid

C22H14O5 — CID 118723722

IUPAC4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid
SMILESO=C1C=CC2(C=C1)OC(=O)C(c1ccc(C(=O)O)cc1)=C2c1ccccc1
InChIInChI=1S/C22H14O5/c23-17-10-12-22(13-11-17)19(15-4-2-1-3-5-15)18(21(26)27-22)14-6-8-16(9-7-14)20(24)25/h1-13H,(H,24,25)
InChIKeyRMNOSNBLKAPNOZ-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.29
Rot. Bonds3

About 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid

4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid (PubChem CID 118723722) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid
PubChem CID118723722
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Name4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid
SMILESO=C1C=CC2(C=C1)OC(=O)C(c1ccc(C(=O)O)cc1)=C2c1ccccc1
InChIInChI=1S/C22H14O5/c23-17-10-12-22(13-11-17)19(15-4-2-1-3-5-15)18(21(26)27-22)14-6-8-16(9-7-14)20(24)25/h1-13H,(H,24,25)
InChIKeyRMNOSNBLKAPNOZ-UHFFFAOYSA-N
XLogP3.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid?
The IUPAC name of 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid (CID 118723722) is 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid.
What is the SMILES notation for 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid?
The canonical SMILES for 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid is O=C1C=CC2(C=C1)OC(=O)C(c1ccc(C(=O)O)cc1)=C2c1ccccc1.
What is the InChIKey of 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid?
The InChIKey is RMNOSNBLKAPNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c23-17-10-12-22(13-11-17)19(15-4-2-1-3-5-15)18(21(26)27-22)14-6-8-16(9-7-14)20(24)25/h1-13H,(H,24,25).
What are the key properties of 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid?
4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid has a molecular weight of 358.35 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)benzoic acid is sourced from PubChem (CID 118723722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).