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'}

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Related Compounds

4-[2-(dimethylamino)ethoxy]-2-methyl-6-pyridin-3-yloxyxanthen-9-one
CID 139462391
2,6-bis[2-(dimethylamino)ethoxy]xanthen-9-one
CID 57439560
2-[2-(4-chlorophenoxy)-5-fluorophenoxy]-N,N-dimethylethanamine
CID 155988336
2-[6-chloro-1-(4-fluorophenyl)indol-3-yl]oxy-N,N-dimethylethanamine
CID 10544602
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[3-(2-phenylacetyl)phenoxy]xanthen-9-one;1-(3-hydroxyphenyl)-2-phenylethanone
CID 161171640
4-[2-(dimethylamino)ethoxy]-6-[6-[(4-methoxyphenyl)methoxy]pyridine-3-carbonyl]-2-methylxanthen-9-one
CID 139462518
4-[2-(dimethylamino)ethoxy]-6-[[6-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-pyridinyl]oxy]-2-methylxanthen-9-one;6-[2-[4-(hydroxymethyl)phenyl]ethyl]pyridin-3-ol
CID 161253114
[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]methanol
CID 107698691
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-pyridinyl]oxy]xanthen-9-one
CID 139462487
3-[5-[3-(dimethylamino)propoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-N-phenylbenzamide
CID 139462429
7-[2-(dimethylamino)ethoxy]-2-methylchromen-4-one
CID 110174145
[2-(cyclopentylamino)-2-oxoethyl] N-[5-[5-[2-(dimethylamino)ethoxy]-7-methyl-9-oxoxanthen-3-yl]oxy-2-pyridinyl]carbamate
CID 139462460

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).