9-(4-phenoxybutoxy)-9H-xanthene

C23H22O3 — CID 42631146

IUPAC9-(4-phenoxybutoxy)-9H-xanthene
SMILESc1ccc(OCCCCOC2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H22O3/c1-2-10-18(11-3-1)24-16-8-9-17-25-23-19-12-4-6-14-21(19)26-22-15-7-5-13-20(22)23/h1-7,10-15,23H,8-9,16-17H2
InChIKeyNEQUXLNOBLBJMF-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.76
Rot. Bonds7

About 9-(4-phenoxybutoxy)-9H-xanthene

9-(4-phenoxybutoxy)-9H-xanthene (PubChem CID 42631146) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 9-(4-phenoxybutoxy)-9H-xanthene.

Molecular Properties

Compound Name9-(4-phenoxybutoxy)-9H-xanthene
PubChem CID42631146
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name9-(4-phenoxybutoxy)-9H-xanthene
SMILESc1ccc(OCCCCOC2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C23H22O3/c1-2-10-18(11-3-1)24-16-8-9-17-25-23-19-12-4-6-14-21(19)26-22-15-7-5-13-20(22)23/h1-7,10-15,23H,8-9,16-17H2
InChIKeyNEQUXLNOBLBJMF-UHFFFAOYSA-N
XLogP5.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.76
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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Frequently Asked Questions

What is the IUPAC name of 9-(4-phenoxybutoxy)-9H-xanthene?
The IUPAC name of 9-(4-phenoxybutoxy)-9H-xanthene (CID 42631146) is 9-(4-phenoxybutoxy)-9H-xanthene.
What is the SMILES notation for 9-(4-phenoxybutoxy)-9H-xanthene?
The canonical SMILES for 9-(4-phenoxybutoxy)-9H-xanthene is c1ccc(OCCCCOC2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 9-(4-phenoxybutoxy)-9H-xanthene?
The InChIKey is NEQUXLNOBLBJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-2-10-18(11-3-1)24-16-8-9-17-25-23-19-12-4-6-14-21(19)26-22-15-7-5-13-20(22)23/h1-7,10-15,23H,8-9,16-17H2.
What are the key properties of 9-(4-phenoxybutoxy)-9H-xanthene?
9-(4-phenoxybutoxy)-9H-xanthene has a molecular weight of 346.43 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-phenoxybutoxy)-9H-xanthene is sourced from PubChem (CID 42631146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).