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

C32H29F3N2O5 — CID 139462301

IUPAC4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(OC(F)(F)F)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H29F3N2O5/c1-20-16-27-30(38)26-13-12-24(18-28(26)41-31(27)29(17-20)39-15-14-37(2)3)40-25-11-8-22(36-19-25)7-4-21-5-9-23(10-6-21)42-32(33,34)35/h5-6,8-13,16-19H,4,7,14-15H2,1-3H3
InChIKeyDWZVFHBASFQNPA-UHFFFAOYSA-N
MW578.59 g/mol
LogP7.07
Rot. Bonds10

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

4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one (PubChem CID 139462301) has the molecular formula C32H29F3N2O5 and a molecular weight of 578.59 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one
PubChem CID139462301
Molecular FormulaC32H29F3N2O5
Molecular Weight578.59 g/mol
Exact Mass578.20
IUPAC Name4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one
SMILESCc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(OC(F)(F)F)cc5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C32H29F3N2O5/c1-20-16-27-30(38)26-13-12-24(18-28(26)41-31(27)29(17-20)39-15-14-37(2)3)40-25-11-8-22(36-19-25)7-4-21-5-9-23(10-6-21)42-32(33,34)35/h5-6,8-13,16-19H,4,7,14-15H2,1-3H3
InChIKeyDWZVFHBASFQNPA-UHFFFAOYSA-N
XLogP7.07
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.59
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one (CID 139462301) is 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one is Cc1cc(OCCN(C)C)c2oc3cc(Oc4ccc(CCc5ccc(OC(F)(F)F)cc5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
The InChIKey is DWZVFHBASFQNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O5/c1-20-16-27-30(38)26-13-12-24(18-28(26)41-31(27)29(17-20)39-15-14-37(2)3)40-25-11-8-22(36-19-25)7-4-21-5-9-23(10-6-21)42-32(33,34)35/h5-6,8-13,16-19H,4,7,14-15H2,1-3H3.
What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one?
4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one has a molecular weight of 578.59 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethoxy]-2-methyl-6-[[6-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-pyridinyl]oxy]xanthen-9-one is sourced from PubChem (CID 139462301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).