ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate

C19H14F3NO4 — CID 44819889

IUPACethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3ccc(F)c(F)c3F)c2)on1
InChIInChI=1S/C19H14F3NO4/c1-2-25-19(24)15-9-16(27-23-15)11-4-3-5-13(8-11)26-10-12-6-7-14(20)18(22)17(12)21/h3-9H,2,10H2,1H3
InChIKeyYEZHKZDMMUFRTN-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.51
Rot. Bonds6

About ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44819889) has the molecular formula C19H14F3NO4 and a molecular weight of 377.32 g/mol. Its IUPAC name is ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
PubChem CID44819889
Molecular FormulaC19H14F3NO4
Molecular Weight377.32 g/mol
Exact Mass377.09
IUPAC Nameethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(OCc3ccc(F)c(F)c3F)c2)on1
InChIInChI=1S/C19H14F3NO4/c1-2-25-19(24)15-9-16(27-23-15)11-4-3-5-13(8-11)26-10-12-6-7-14(20)18(22)17(12)21/h3-9H,2,10H2,1H3
InChIKeyYEZHKZDMMUFRTN-UHFFFAOYSA-N
XLogP4.51
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate (CID 44819889) is ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(OCc3ccc(F)c(F)c3F)c2)on1.
What is the InChIKey of ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is YEZHKZDMMUFRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO4/c1-2-25-19(24)15-9-16(27-23-15)11-4-3-5-13(8-11)26-10-12-6-7-14(20)18(22)17(12)21/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,3,4-trifluorophenyl)methoxy]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44819889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).