methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate

C25H17F3N2O3 — CID 73051808

IUPACmethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N2O3/c1-32-24(31)19-9-2-3-10-22(19)33-16-20-21(30-14-5-4-11-23(30)29-20)13-12-17-7-6-8-18(15-17)25(26,27)28/h2-11,14-15H,16H2,1H3
InChIKeyHYVFOEGQQJSEAY-UHFFFAOYSA-N
MW450.42 g/mol
LogP5.12
Rot. Bonds4

About methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate

methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate (PubChem CID 73051808) has the molecular formula C25H17F3N2O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
PubChem CID73051808
Molecular FormulaC25H17F3N2O3
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Namemethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H17F3N2O3/c1-32-24(31)19-9-2-3-10-22(19)33-16-20-21(30-14-5-4-11-23(30)29-20)13-12-17-7-6-8-18(15-17)25(26,27)28/h2-11,14-15H,16H2,1H3
InChIKeyHYVFOEGQQJSEAY-UHFFFAOYSA-N
XLogP5.12
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate (CID 73051808) is methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate is COC(=O)c1ccccc1OCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate?
The InChIKey is HYVFOEGQQJSEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3/c1-32-24(31)19-9-2-3-10-22(19)33-16-20-21(30-14-5-4-11-23(30)29-20)13-12-17-7-6-8-18(15-17)25(26,27)28/h2-11,14-15H,16H2,1H3.
What are the key properties of methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate?
methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate has a molecular weight of 450.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate is sourced from PubChem (CID 73051808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).