ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate

C16H15F4NO5 — CID 126567359

IUPACethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(OC)ccc2F)c1OCCC(F)(F)F
InChIInChI=1S/C16H15F4NO5/c1-3-24-15(22)12-14(25-7-6-16(18,19)20)13(26-21-12)10-8-9(23-2)4-5-11(10)17/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXAXROJADQPZUIT-UHFFFAOYSA-N
MW377.29 g/mol
LogP4.00
Rot. Bonds7

About ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate

ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate (PubChem CID 126567359) has the molecular formula C16H15F4NO5 and a molecular weight of 377.29 g/mol. Its IUPAC name is ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate
PubChem CID126567359
Molecular FormulaC16H15F4NO5
Molecular Weight377.29 g/mol
Exact Mass377.09
IUPAC Nameethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(-c2cc(OC)ccc2F)c1OCCC(F)(F)F
InChIInChI=1S/C16H15F4NO5/c1-3-24-15(22)12-14(25-7-6-16(18,19)20)13(26-21-12)10-8-9(23-2)4-5-11(10)17/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXAXROJADQPZUIT-UHFFFAOYSA-N
XLogP4.00
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate (CID 126567359) is ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(-c2cc(OC)ccc2F)c1OCCC(F)(F)F.
What is the InChIKey of ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate?
The InChIKey is XAXROJADQPZUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4NO5/c1-3-24-15(22)12-14(25-7-6-16(18,19)20)13(26-21-12)10-8-9(23-2)4-5-11(10)17/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate?
ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate has a molecular weight of 377.29 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluoro-5-methoxyphenyl)-4-(3,3,3-trifluoropropoxy)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 126567359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).