4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one

C32H30F3N3O5 — CID 162396143

IUPAC4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NCc5ccc(COC(F)(F)F)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H30F3N3O5/c1-20-14-26-30(39)25-10-8-23(16-27(25)43-31(26)28(15-20)40-13-12-38(2)3)42-24-9-11-29(37-18-24)36-17-21-4-6-22(7-5-21)19-41-32(33,34)35/h4-11,14-16,18H,12-13,17,19H2,1-3H3,(H,36,37)
InChIKeyFJPGYNFFTWOERK-UHFFFAOYSA-N
MW593.60 g/mol
LogP7.03
Rot. Bonds11

About 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one (PubChem CID 162396143) has the molecular formula C32H30F3N3O5 and a molecular weight of 593.60 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one
PubChem CID162396143
Molecular FormulaC32H30F3N3O5
Molecular Weight593.60 g/mol
Exact Mass593.21
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NCc5ccc(COC(F)(F)F)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H30F3N3O5/c1-20-14-26-30(39)25-10-8-23(16-27(25)43-31(26)28(15-20)40-13-12-38(2)3)42-24-9-11-29(37-18-24)36-17-21-4-6-22(7-5-21)19-41-32(33,34)35/h4-11,14-16,18H,12-13,17,19H2,1-3H3,(H,36,37)
InChIKeyFJPGYNFFTWOERK-UHFFFAOYSA-N
XLogP7.03
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.60
LogP ≤ 57.03
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-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one (CID 162396143) is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(NCc5ccc(COC(F)(F)F)cc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one?
The InChIKey is FJPGYNFFTWOERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O5/c1-20-14-26-30(39)25-10-8-23(16-27(25)43-31(26)28(15-20)40-13-12-38(2)3)42-24-9-11-29(37-18-24)36-17-21-4-6-22(7-5-21)19-41-32(33,34)35/h4-11,14-16,18H,12-13,17,19H2,1-3H3,(H,36,37).
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one?
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one has a molecular weight of 593.60 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 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-[[4-(trifluoromethoxymethyl)phenyl]methylamino]-3-pyridinyl]oxy]xanthen-9-one is sourced from PubChem (CID 162396143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).