ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate

C20H18F3NO6 — CID 3296221

IUPACethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C(F)(F)F)noc2-c2cc(CC)c(OC)cc2O)o1
InChIInChI=1S/C20H18F3NO6/c1-4-10-8-11(12(25)9-15(10)27-3)17-16(18(24-30-17)20(21,22)23)13-6-7-14(29-13)19(26)28-5-2/h6-9,25H,4-5H2,1-3H3
InChIKeyZGTLPNHHVAMVDS-UHFFFAOYSA-N
MW425.36 g/mol
LogP5.07
Rot. Bonds6

About ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate

ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate (PubChem CID 3296221) has the molecular formula C20H18F3NO6 and a molecular weight of 425.36 g/mol. Its IUPAC name is ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate
PubChem CID3296221
Molecular FormulaC20H18F3NO6
Molecular Weight425.36 g/mol
Exact Mass425.11
IUPAC Nameethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C(F)(F)F)noc2-c2cc(CC)c(OC)cc2O)o1
InChIInChI=1S/C20H18F3NO6/c1-4-10-8-11(12(25)9-15(10)27-3)17-16(18(24-30-17)20(21,22)23)13-6-7-14(29-13)19(26)28-5-2/h6-9,25H,4-5H2,1-3H3
InChIKeyZGTLPNHHVAMVDS-UHFFFAOYSA-N
XLogP5.07
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate (CID 3296221) is ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate is CCOC(=O)c1ccc(-c2c(C(F)(F)F)noc2-c2cc(CC)c(OC)cc2O)o1.
What is the InChIKey of ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate?
The InChIKey is ZGTLPNHHVAMVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO6/c1-4-10-8-11(12(25)9-15(10)27-3)17-16(18(24-30-17)20(21,22)23)13-6-7-14(29-13)19(26)28-5-2/h6-9,25H,4-5H2,1-3H3.
What are the key properties of ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate?
ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate has a molecular weight of 425.36 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-3-(trifluoromethyl)-1,2-oxazol-4-yl]furan-2-carboxylate is sourced from PubChem (CID 3296221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).