7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one

C25H22O3 — CID 173051424

IUPAC7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H22O3/c1-2-3-4-10-17-11-9-14-20-23(17)24(26)28-25(20)18-12-5-7-15-21(18)27-22-16-8-6-13-19(22)25/h5-9,11-16H,2-4,10H2,1H3
InChIKeyUGZJUAVSVNYNNR-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.99
Rot. Bonds4

About 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one

7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 173051424) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID173051424
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H22O3/c1-2-3-4-10-17-11-9-14-20-23(17)24(26)28-25(20)18-12-5-7-15-21(18)27-22-16-8-6-13-19(22)25/h5-9,11-16H,2-4,10H2,1H3
InChIKeyUGZJUAVSVNYNNR-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2-didecyl-9,9-dimethylxanthene
CID 70130901
1,2-dihexyl-9,9-dimethylxanthene
CID 70129597
3'-(diethylamino)-7-(octylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18781873
7-[2-[ethyl(pentyl)amino]-6-methylanilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70451828
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
7-(ethylaminomethyl)-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18961660
7-bromo-5-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 68970232
3',6'-dihydroxy-7-(methoxymethyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154937336
3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
CID 139627166
4-(4-chloroanilino)-7-(dipentylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69490177
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102394109

Frequently Asked Questions

What is the IUPAC name of 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 173051424) is 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCc1cccc2c1C(=O)OC21c2ccccc2Oc2ccccc21.
What is the InChIKey of 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is UGZJUAVSVNYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O3/c1-2-3-4-10-17-11-9-14-20-23(17)24(26)28-25(20)18-12-5-7-15-21(18)27-22-16-8-6-13-19(22)25/h5-9,11-16H,2-4,10H2,1H3.
What are the key properties of 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one?
7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 370.45 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 173051424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).