2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one

C23H26ClNO3 — CID 155817149

IUPAC2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one
SMILESO=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCC3)cc12
InChIInChI=1S/C23H26ClNO3/c24-17-7-9-21-19(15-17)23(26)20-16-18(8-10-22(20)28-21)27-14-6-2-5-13-25-11-3-1-4-12-25/h7-10,15-16H,1-6,11-14H2
InChIKeyAQIRLJIMBMOXCB-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.63
Rot. Bonds7

About 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one

2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one (PubChem CID 155817149) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one.

Molecular Properties

Compound Name2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one
PubChem CID155817149
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one
SMILESO=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCC3)cc12
InChIInChI=1S/C23H26ClNO3/c24-17-7-9-21-19(15-17)23(26)20-16-18(8-10-22(20)28-21)27-14-6-2-5-13-25-11-3-1-4-12-25/h7-10,15-16H,1-6,11-14H2
InChIKeyAQIRLJIMBMOXCB-UHFFFAOYSA-N
XLogP5.63
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.63
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 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one?
The IUPAC name of 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one (CID 155817149) is 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one.
What is the SMILES notation for 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one?
The canonical SMILES for 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one is O=c1c2cc(Cl)ccc2oc2ccc(OCCCCCN3CCCCC3)cc12.
What is the InChIKey of 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one?
The InChIKey is AQIRLJIMBMOXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c24-17-7-9-21-19(15-17)23(26)20-16-18(8-10-22(20)28-21)27-14-6-2-5-13-25-11-3-1-4-12-25/h7-10,15-16H,1-6,11-14H2.
What are the key properties of 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one?
2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one has a molecular weight of 399.92 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(5-piperidin-1-ylpentoxy)xanthen-9-one is sourced from PubChem (CID 155817149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).