2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one

C25H30ClNO3 — CID 162665460

IUPAC2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one
SMILESCC1CCN(CCCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1
InChIInChI=1S/C25H30ClNO3/c1-18-10-13-27(14-11-18)12-4-2-3-5-15-29-20-7-9-24-22(17-20)25(28)21-16-19(26)6-8-23(21)30-24/h6-9,16-18H,2-5,10-15H2,1H3
InChIKeyHRIXXYOKKMTERZ-UHFFFAOYSA-N
MW427.97 g/mol
LogP6.27
Rot. Bonds8

About 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one

2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one (PubChem CID 162665460) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one.

Molecular Properties

Compound Name2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one
PubChem CID162665460
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one
SMILESCC1CCN(CCCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1
InChIInChI=1S/C25H30ClNO3/c1-18-10-13-27(14-11-18)12-4-2-3-5-15-29-20-7-9-24-22(17-20)25(28)21-16-19(26)6-8-23(21)30-24/h6-9,16-18H,2-5,10-15H2,1H3
InChIKeyHRIXXYOKKMTERZ-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 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
The IUPAC name of 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one (CID 162665460) is 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one.
What is the SMILES notation for 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
The canonical SMILES for 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one is CC1CCN(CCCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1.
What is the InChIKey of 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
The InChIKey is HRIXXYOKKMTERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO3/c1-18-10-13-27(14-11-18)12-4-2-3-5-15-29-20-7-9-24-22(17-20)25(28)21-16-19(26)6-8-23(21)30-24/h6-9,16-18H,2-5,10-15H2,1H3.
What are the key properties of 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one?
2-chloro-7-[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 2-chloro-7-[6-(4-methylpiperidin-1-yl)hexoxy]xanthen-9-one is sourced from PubChem (CID 162665460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).