ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate

C20H16F6N2O4 — CID 44549204

IUPACethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)Oc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C20H16F6N2O4/c1-4-30-17(29)12-8-15(32-28-12)18(2,3)31-13-9-14(20(24,25)26)27-16-10(13)6-5-7-11(16)19(21,22)23/h5-9H,4H2,1-3H3
InChIKeySUPQFZYXUMQMGT-UHFFFAOYSA-N
MW462.35 g/mol
LogP5.75
Rot. Bonds5

About ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate (PubChem CID 44549204) has the molecular formula C20H16F6N2O4 and a molecular weight of 462.35 g/mol. Its IUPAC name is ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate
PubChem CID44549204
Molecular FormulaC20H16F6N2O4
Molecular Weight462.35 g/mol
Exact Mass462.10
IUPAC Nameethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)Oc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C20H16F6N2O4/c1-4-30-17(29)12-8-15(32-28-12)18(2,3)31-13-9-14(20(24,25)26)27-16-10(13)6-5-7-11(16)19(21,22)23/h5-9H,4H2,1-3H3
InChIKeySUPQFZYXUMQMGT-UHFFFAOYSA-N
XLogP5.75
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate (CID 44549204) is ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)Oc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1.
What is the InChIKey of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is SUPQFZYXUMQMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N2O4/c1-4-30-17(29)12-8-15(32-28-12)18(2,3)31-13-9-14(20(24,25)26)27-16-10(13)6-5-7-11(16)19(21,22)23/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxypropan-2-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44549204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).