3,6-bis[2-(propylamino)ethoxy]xanthen-9-one

C23H30N2O4 — CID 57439577

IUPAC3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
SMILESCCCNCCOc1ccc2c(=O)c3ccc(OCCNCCC)cc3oc2c1
InChIInChI=1S/C23H30N2O4/c1-3-9-24-11-13-27-17-5-7-19-21(15-17)29-22-16-18(6-8-20(22)23(19)26)28-14-12-25-10-4-2/h5-8,15-16,24-25H,3-4,9-14H2,1-2H3
InChIKeyKKQCUPDTVBOBLZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.70
Rot. Bonds12

About 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one

3,6-bis[2-(propylamino)ethoxy]xanthen-9-one (PubChem CID 57439577) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one.

Molecular Properties

Compound Name3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
PubChem CID57439577
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
SMILESCCCNCCOc1ccc2c(=O)c3ccc(OCCNCCC)cc3oc2c1
InChIInChI=1S/C23H30N2O4/c1-3-9-24-11-13-27-17-5-7-19-21(15-17)29-22-16-18(6-8-20(22)23(19)26)28-14-12-25-10-4-2/h5-8,15-16,24-25H,3-4,9-14H2,1-2H3
InChIKeyKKQCUPDTVBOBLZ-UHFFFAOYSA-N
XLogP3.70
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one?
The IUPAC name of 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one (CID 57439577) is 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one.
What is the SMILES notation for 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one?
The canonical SMILES for 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one is CCCNCCOc1ccc2c(=O)c3ccc(OCCNCCC)cc3oc2c1.
What is the InChIKey of 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one?
The InChIKey is KKQCUPDTVBOBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-9-24-11-13-27-17-5-7-19-21(15-17)29-22-16-18(6-8-20(22)23(19)26)28-14-12-25-10-4-2/h5-8,15-16,24-25H,3-4,9-14H2,1-2H3.
What are the key properties of 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one?
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one has a molecular weight of 398.50 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(propylamino)ethoxy]xanthen-9-one is sourced from PubChem (CID 57439577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).