6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one

C25H30ClNO3 — CID 162645593

IUPAC6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one
SMILESCC1CCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1
InChIInChI=1S/C25H30ClNO3/c1-18-10-13-27(14-11-18)12-4-2-3-5-15-29-20-7-9-23-22(17-20)25(28)21-8-6-19(26)16-24(21)30-23/h6-9,16-18H,2-5,10-15H2,1H3
InChIKeyDONNAKRKYALRDB-UHFFFAOYSA-N
MW427.97 g/mol
LogP6.27
Rot. Bonds8

About 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one

6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one (PubChem CID 162645593) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one.

Molecular Properties

Compound Name6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one
PubChem CID162645593
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one
SMILESCC1CCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1
InChIInChI=1S/C25H30ClNO3/c1-18-10-13-27(14-11-18)12-4-2-3-5-15-29-20-7-9-23-22(17-20)25(28)21-8-6-19(26)16-24(21)30-23/h6-9,16-18H,2-5,10-15H2,1H3
InChIKeyDONNAKRKYALRDB-UHFFFAOYSA-N
XLogP6.27
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 56.27
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 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
The IUPAC name of 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one (CID 162645593) is 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one.
What is the SMILES notation for 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
The canonical SMILES for 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one is CC1CCN(CCCCCCOc2ccc3oc4cc(Cl)ccc4c(=O)c3c2)CC1.
What is the InChIKey of 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
The InChIKey is DONNAKRKYALRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-18-10-13-27(14-11-18)12-4-2-3-5-15-29-20-7-9-23-22(17-20)25(28)21-8-6-19(26)16-24(21)30-23/h6-9,16-18H,2-5,10-15H2,1H3.
What are the key properties of 6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
6-chloro-2-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one has a molecular weight of 427.97 g/mol, XLogP of 6.27, 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-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one is sourced from PubChem (CID 162645593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).