[2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate

C20H13Cl2F3N2O3 — CID 58200191

IUPAC[2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C#N
InChIInChI=1S/C20H13Cl2F3N2O3/c1-11(28)29-10-14-4-12(2-3-13(14)9-26)18-8-19(30-27-18,20(23,24)25)15-5-16(21)7-17(22)6-15/h2-7H,8,10H2,1H3
InChIKeyPMXHLTXSBCEWKV-UHFFFAOYSA-N
MW457.24 g/mol
LogP5.51
Rot. Bonds4

About [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate

[2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate (PubChem CID 58200191) has the molecular formula C20H13Cl2F3N2O3 and a molecular weight of 457.24 g/mol. Its IUPAC name is [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate
PubChem CID58200191
Molecular FormulaC20H13Cl2F3N2O3
Molecular Weight457.24 g/mol
Exact Mass456.03
IUPAC Name[2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate
SMILESCC(=O)OCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C#N
InChIInChI=1S/C20H13Cl2F3N2O3/c1-11(28)29-10-14-4-12(2-3-13(14)9-26)18-8-19(30-27-18,20(23,24)25)15-5-16(21)7-17(22)6-15/h2-7H,8,10H2,1H3
InChIKeyPMXHLTXSBCEWKV-UHFFFAOYSA-N
XLogP5.51
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.24
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
The IUPAC name of [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate (CID 58200191) is [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate.
What is the SMILES notation for [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
The canonical SMILES for [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate is CC(=O)OCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C#N.
What is the InChIKey of [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
The InChIKey is PMXHLTXSBCEWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O3/c1-11(28)29-10-14-4-12(2-3-13(14)9-26)18-8-19(30-27-18,20(23,24)25)15-5-16(21)7-17(22)6-15/h2-7H,8,10H2,1H3.
What are the key properties of [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate?
[2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate has a molecular weight of 457.24 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl acetate is sourced from PubChem (CID 58200191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).