2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one

C17H15ClFNO3 — CID 139462484

IUPAC2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one
SMILESCN(C)CCOc1cc(Cl)cc2c(=O)c3ccc(F)cc3oc12
InChIInChI=1S/C17H15ClFNO3/c1-20(2)5-6-22-15-8-10(18)7-13-16(21)12-4-3-11(19)9-14(12)23-17(13)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyYCTXRESBESHRMR-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.68
Rot. Bonds4

About 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one

2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one (PubChem CID 139462484) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one.

Molecular Properties

Compound Name2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one
PubChem CID139462484
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one
SMILESCN(C)CCOc1cc(Cl)cc2c(=O)c3ccc(F)cc3oc12
InChIInChI=1S/C17H15ClFNO3/c1-20(2)5-6-22-15-8-10(18)7-13-16(21)12-4-3-11(19)9-14(12)23-17(13)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyYCTXRESBESHRMR-UHFFFAOYSA-N
XLogP3.68
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one?
The IUPAC name of 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one (CID 139462484) is 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one.
What is the SMILES notation for 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one?
The canonical SMILES for 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one is CN(C)CCOc1cc(Cl)cc2c(=O)c3ccc(F)cc3oc12.
What is the InChIKey of 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one?
The InChIKey is YCTXRESBESHRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-20(2)5-6-22-15-8-10(18)7-13-16(21)12-4-3-11(19)9-14(12)23-17(13)15/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one?
2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one has a molecular weight of 335.76 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(dimethylamino)ethoxy]-6-fluoroxanthen-9-one is sourced from PubChem (CID 139462484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).