4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one

C30H26F3N3O5 — CID 139462398

IUPAC4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(C(F)(F)F)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H26F3N3O5/c1-18-12-23-28(37)22-7-5-20(14-24(22)41-29(23)25(13-18)38-11-10-36(2)3)40-21-6-9-27(35-16-21)39-17-19-4-8-26(34-15-19)30(31,32)33/h4-9,12-16H,10-11,17H2,1-3H3
InChIKeyOTJAOVKRLINQNF-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.38
Rot. Bonds9

About 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one (PubChem CID 139462398) has the molecular formula C30H26F3N3O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one
PubChem CID139462398
Molecular FormulaC30H26F3N3O5
Molecular Weight565.55 g/mol
Exact Mass565.18
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(C(F)(F)F)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C30H26F3N3O5/c1-18-12-23-28(37)22-7-5-20(14-24(22)41-29(23)25(13-18)38-11-10-36(2)3)40-21-6-9-27(35-16-21)39-17-19-4-8-26(34-15-19)30(31,32)33/h4-9,12-16H,10-11,17H2,1-3H3
InChIKeyOTJAOVKRLINQNF-UHFFFAOYSA-N
XLogP6.38
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one with MolForge

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Related Compounds

Dauriporphine
CID 137399
2,3-Dimethoxy-7-(2-pyridin-2-ylethynyl)xanthen-9-one
CID 24747810
5,7-dimethoxy-3-[3-[2-[(1E,4E)-3-oxo-5-pyridin-2-ylpenta-1,4-dienyl]phenoxy]propoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145979255
8-methyl-2-morpholino-7-(pyridin-3-ylmethoxy)-4H-chromen-4-one
CID 15650862
1-{2-[(6,7-Dimethoxy-4-quinolyl)oxy]-4-methoxyphenyl}-1-propanone
CID 24879147
{2-[(6,7-Dimethoxy-4-quinolyl)oxy]-4-methoxyphenyl}-(phenyl)methanone
CID 24879211
1-[2-[(6,7-Dimethoxy-4-quinolinyl)oxy]-4-methoxyphenyl]ethanone
CID 24879272
US11028064, Example 59
CID 139462541
US11028064, Example 15
CID 162396143
8-(4-Methoxyphenyl)-2-morpholin-4-yl-7-(pyridin-2-ylmethoxy)-1,3-benzoxazin-4-one
CID 137640698
2-Morpholin-4-yl-8-phenyl-7-(pyridin-2-ylmethoxy)-1,3-benzoxazin-4-one
CID 137650741
5,7-dimethoxy-3-[4-[4-[(1E,4E)-3-oxo-5-pyridin-2-ylpenta-1,4-dienyl]phenoxy]butoxy]-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 145989167

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one (CID 139462398) is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(OCc5ccc(C(F)(F)F)nc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
The InChIKey is OTJAOVKRLINQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O5/c1-18-12-23-28(37)22-7-5-20(14-24(22)41-29(23)25(13-18)38-11-10-36(2)3)40-21-6-9-27(35-16-21)39-17-19-4-8-26(34-15-19)30(31,32)33/h4-9,12-16H,10-11,17H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one has a molecular weight of 565.55 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one is sourced from PubChem (CID 139462398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).