[2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate

C20H16F3NO4 — CID 25146309

IUPAC[2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C2CC(C(F)(F)F)=NO2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H16F3NO4/c1-26-17-11-14(16-12-18(24-28-16)20(21,22)23)8-9-15(17)27-19(25)10-7-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/b10-7+
InChIKeyVPRQJLQWUJRSGB-JXMROGBWSA-N
MW391.35 g/mol
LogP4.69
Rot. Bonds5

About [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate

[2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 25146309) has the molecular formula C20H16F3NO4 and a molecular weight of 391.35 g/mol. Its IUPAC name is [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate
PubChem CID25146309
Molecular FormulaC20H16F3NO4
Molecular Weight391.35 g/mol
Exact Mass391.10
IUPAC Name[2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc(C2CC(C(F)(F)F)=NO2)ccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H16F3NO4/c1-26-17-11-14(16-12-18(24-28-16)20(21,22)23)8-9-15(17)27-19(25)10-7-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/b10-7+
InChIKeyVPRQJLQWUJRSGB-JXMROGBWSA-N
XLogP4.69
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate (CID 25146309) is [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate is COc1cc(C2CC(C(F)(F)F)=NO2)ccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is VPRQJLQWUJRSGB-JXMROGBWSA-N. The full InChI is InChI=1S/C20H16F3NO4/c1-26-17-11-14(16-12-18(24-28-16)20(21,22)23)8-9-15(17)27-19(25)10-7-13-5-3-2-4-6-13/h2-11,16H,12H2,1H3/b10-7+.
What are the key properties of [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate?
[2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 391.35 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 25146309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).