3-[4-(diethylamino)butoxy]xanthen-9-one

C21H25NO3 — CID 25199046

IUPAC3-[4-(diethylamino)butoxy]xanthen-9-one
SMILESCCN(CC)CCCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C21H25NO3/c1-3-22(4-2)13-7-8-14-24-16-11-12-18-20(15-16)25-19-10-6-5-9-17(19)21(18)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3
InChIKeyBVALHCFFRKDABW-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.45
Rot. Bonds8

About 3-[4-(diethylamino)butoxy]xanthen-9-one

3-[4-(diethylamino)butoxy]xanthen-9-one (PubChem CID 25199046) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[4-(diethylamino)butoxy]xanthen-9-one.

Molecular Properties

Compound Name3-[4-(diethylamino)butoxy]xanthen-9-one
PubChem CID25199046
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-[4-(diethylamino)butoxy]xanthen-9-one
SMILESCCN(CC)CCCCOc1ccc2c(=O)c3ccccc3oc2c1
InChIInChI=1S/C21H25NO3/c1-3-22(4-2)13-7-8-14-24-16-11-12-18-20(15-16)25-19-10-6-5-9-17(19)21(18)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3
InChIKeyBVALHCFFRKDABW-UHFFFAOYSA-N
XLogP4.45
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)butoxy]xanthen-9-one?
The IUPAC name of 3-[4-(diethylamino)butoxy]xanthen-9-one (CID 25199046) is 3-[4-(diethylamino)butoxy]xanthen-9-one.
What is the SMILES notation for 3-[4-(diethylamino)butoxy]xanthen-9-one?
The canonical SMILES for 3-[4-(diethylamino)butoxy]xanthen-9-one is CCN(CC)CCCCOc1ccc2c(=O)c3ccccc3oc2c1.
What is the InChIKey of 3-[4-(diethylamino)butoxy]xanthen-9-one?
The InChIKey is BVALHCFFRKDABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-22(4-2)13-7-8-14-24-16-11-12-18-20(15-16)25-19-10-6-5-9-17(19)21(18)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3.
What are the key properties of 3-[4-(diethylamino)butoxy]xanthen-9-one?
3-[4-(diethylamino)butoxy]xanthen-9-one has a molecular weight of 339.44 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)butoxy]xanthen-9-one is sourced from PubChem (CID 25199046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).