ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate

C20H16F3NO3 — CID 138970650

IUPACethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccccc2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-2-26-17(25)12-16-18(13-6-4-3-5-7-13)24-27-19(16)14-8-10-15(11-9-14)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyFTRAPKZMCQJWSW-UHFFFAOYSA-N
MW375.35 g/mol
LogP5.13
Rot. Bonds5

About ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate

ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate (PubChem CID 138970650) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate
PubChem CID138970650
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Nameethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(-c2ccccc2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-2-26-17(25)12-16-18(13-6-4-3-5-7-13)24-27-19(16)14-8-10-15(11-9-14)20(21,22)23/h3-11H,2,12H2,1H3
InChIKeyFTRAPKZMCQJWSW-UHFFFAOYSA-N
XLogP5.13
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate (CID 138970650) is ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate is CCOC(=O)Cc1c(-c2ccccc2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate?
The InChIKey is FTRAPKZMCQJWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-2-26-17(25)12-16-18(13-6-4-3-5-7-13)24-27-19(16)14-8-10-15(11-9-14)20(21,22)23/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate?
ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate has a molecular weight of 375.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 138970650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).