6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one

C24H28ClNO3 — CID 162675540

IUPAC6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one
SMILESO=c1c2ccc(Cl)cc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIInChI=1S/C24H28ClNO3/c25-18-8-10-20-23(16-18)29-22-11-9-19(17-21(22)24(20)27)28-15-7-2-1-4-12-26-13-5-3-6-14-26/h8-11,16-17H,1-7,12-15H2
InChIKeyQONNOXSQVWRKPP-UHFFFAOYSA-N
MW413.95 g/mol
LogP6.02
Rot. Bonds8

About 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one

6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one (PubChem CID 162675540) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one.

Molecular Properties

Compound Name6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one
PubChem CID162675540
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one
SMILESO=c1c2ccc(Cl)cc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIInChI=1S/C24H28ClNO3/c25-18-8-10-20-23(16-18)29-22-11-9-19(17-21(22)24(20)27)28-15-7-2-1-4-12-26-13-5-3-6-14-26/h8-11,16-17H,1-7,12-15H2
InChIKeyQONNOXSQVWRKPP-UHFFFAOYSA-N
XLogP6.02
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 56.02
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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Related Compounds

2,6-bis(3-piperidin-1-ylpropoxy)xanthen-9-one
CID 57439571
1-[3-[7-[3-(azetidin-1-yl)propoxy]dibenzofuran-2-yl]oxypropyl]azetidine
CID 57439391
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
2-cyclobutyl-6-(6-piperidin-1-ylhexoxy)chromen-4-one;hydrochloride
CID 67691234
6-(6-piperidin-1-ylhexoxy)-2-pyridin-4-ylchromen-4-one
CID 14983050
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677
1-[6-(3-chlorophenoxy)hexyl]piperidine
CID 2057716
2,7-bis(6-aminohexoxy)xanthen-9-one
CID 71716712
3-(3-piperazin-1-ylpropoxy)xanthen-9-one
CID 52915988
1,6-bis(2-piperidin-1-ylethoxy)xanthen-9-one
CID 54365368
2-(3,4-dimethoxyphenyl)-7-(8-pyrrolidin-1-yloctoxy)chromen-4-one
CID 127036654

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one?
The IUPAC name of 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one (CID 162675540) is 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one.
What is the SMILES notation for 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one?
The canonical SMILES for 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one is O=c1c2ccc(Cl)cc2oc2ccc(OCCCCCCN3CCCCC3)cc12.
What is the InChIKey of 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one?
The InChIKey is QONNOXSQVWRKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c25-18-8-10-20-23(16-18)29-22-11-9-19(17-21(22)24(20)27)28-15-7-2-1-4-12-26-13-5-3-6-14-26/h8-11,16-17H,1-7,12-15H2.
What are the key properties of 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one?
6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one has a molecular weight of 413.95 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(6-piperidin-1-ylhexoxy)xanthen-9-one is sourced from PubChem (CID 162675540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).