9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

C28H22O5 — CID 146600223

IUPAC9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCCOC(C)Oc1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H22O5/c1-3-30-17(2)31-19-13-14-23-25(16-19)32-24-15-12-18-8-4-5-9-20(18)26(24)28(23)22-11-7-6-10-21(22)27(29)33-28/h4-17H,3H2,1-2H3
InChIKeyWFUPQOLFYUNXIB-UHFFFAOYSA-N
MW438.48 g/mol
LogP6.17
Rot. Bonds4

About 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (PubChem CID 146600223) has the molecular formula C28H22O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.

Molecular Properties

Compound Name9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
PubChem CID146600223
Molecular FormulaC28H22O5
Molecular Weight438.48 g/mol
Exact Mass438.15
IUPAC Name9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCCOC(C)Oc1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H22O5/c1-3-30-17(2)31-19-13-14-23-25(16-19)32-24-15-12-18-8-4-5-9-20(18)26(24)28(23)22-11-7-6-10-21(22)27(29)33-28/h4-17H,3H2,1-2H3
InChIKeyWFUPQOLFYUNXIB-UHFFFAOYSA-N
XLogP6.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The IUPAC name of 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (CID 146600223) is 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.
What is the SMILES notation for 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The canonical SMILES for 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is CCOC(C)Oc1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21.
What is the InChIKey of 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The InChIKey is WFUPQOLFYUNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O5/c1-3-30-17(2)31-19-13-14-23-25(16-19)32-24-15-12-18-8-4-5-9-20(18)26(24)28(23)22-11-7-6-10-21(22)27(29)33-28/h4-17H,3H2,1-2H3.
What are the key properties of 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one has a molecular weight of 438.48 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(1-ethoxyethoxy)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is sourced from PubChem (CID 146600223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).