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

C28H22F3N3O5 — CID 152816360

IUPAC4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN)c2oc3cc(Oc4ccc(OCc5ccc(C(F)(F)F)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C28H22F3N3O5/c1-16-10-21-26(35)20-5-3-18(12-22(20)39-27(21)23(11-16)36-9-8-32)38-19-4-7-25(34-14-19)37-15-17-2-6-24(33-13-17)28(29,30)31/h2-7,10-14H,8-9,15,32H2,1H3
InChIKeySSLNGBWYZDWYBM-UHFFFAOYSA-N
MW537.49 g/mol
LogP5.77
Rot. Bonds8

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

4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one (PubChem CID 152816360) has the molecular formula C28H22F3N3O5 and a molecular weight of 537.49 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one.

Molecular Properties

Compound Name4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one
PubChem CID152816360
Molecular FormulaC28H22F3N3O5
Molecular Weight537.49 g/mol
Exact Mass537.15
IUPAC Name4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN)c2oc3cc(Oc4ccc(OCc5ccc(C(F)(F)F)nc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C28H22F3N3O5/c1-16-10-21-26(35)20-5-3-18(12-22(20)39-27(21)23(11-16)36-9-8-32)38-19-4-7-25(34-14-19)37-15-17-2-6-24(33-13-17)28(29,30)31/h2-7,10-14H,8-9,15,32H2,1H3
InChIKeySSLNGBWYZDWYBM-UHFFFAOYSA-N
XLogP5.77
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
The IUPAC name of 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one (CID 152816360) is 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one.
What is the SMILES notation for 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
The canonical SMILES for 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one is Cc1cc(OCCN)c2oc3cc(Oc4ccc(OCc5ccc(C(F)(F)F)nc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
The InChIKey is SSLNGBWYZDWYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O5/c1-16-10-21-26(35)20-5-3-18(12-22(20)39-27(21)23(11-16)36-9-8-32)38-19-4-7-25(34-14-19)37-15-17-2-6-24(33-13-17)28(29,30)31/h2-7,10-14H,8-9,15,32H2,1H3.
What are the key properties of 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one?
4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one has a molecular weight of 537.49 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-2-methyl-6-[[6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3-pyridinyl]oxy]xanthen-9-one is sourced from PubChem (CID 152816360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).