ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate

C14H12F3NO4 — CID 122477403

IUPACethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)oc1C
InChIInChI=1S/C14H12F3NO4/c1-3-20-13(19)11-8(2)21-12(18-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyABBQDAQTXJQEDL-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.73
Rot. Bonds4

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

ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate (PubChem CID 122477403) has the molecular formula C14H12F3NO4 and a molecular weight of 315.25 g/mol. Its IUPAC name is ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
PubChem CID122477403
Molecular FormulaC14H12F3NO4
Molecular Weight315.25 g/mol
Exact Mass315.07
IUPAC Nameethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)oc1C
InChIInChI=1S/C14H12F3NO4/c1-3-20-13(19)11-8(2)21-12(18-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3
InChIKeyABBQDAQTXJQEDL-UHFFFAOYSA-N
XLogP3.73
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 71392848
5-methyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-oxazole-4-carboxylic acid
CID 98018990
ethyl 2-(4-methoxyphenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 152807830
ethyl 2-[(4-methoxybenzoyl)amino]-3-oxobutanoate;ethyl 2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 158158969
ethyl 2-[4-(4-ethoxycarbonyl-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylate
CID 54770782
ethyl 5-ethoxy-2-(4-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 42883064
2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 151350857
ethyl 2-(furan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate
CID 86067764
ethyl 2-(4-methylphenyl)-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 57434498
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
ethyl (E)-3-[3-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]but-2-enoate
CID 10837705

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate (CID 122477403) is ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate is CCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)oc1C.
What is the InChIKey of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate?
The InChIKey is ABBQDAQTXJQEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO4/c1-3-20-13(19)11-8(2)21-12(18-11)9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate?
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 122477403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).