ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate

C15H17BrF3NO3 — CID 90846975

IUPACethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate
SMILESCCC=C(C=CCc1onc(C(=O)OCC)c1CBr)C(F)(F)F
InChIInChI=1S/C15H17BrF3NO3/c1-3-6-10(15(17,18)19)7-5-8-12-11(9-16)13(20-23-12)14(21)22-4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyGEZYPQORKOFBPO-UHFFFAOYSA-N
MW396.20 g/mol
LogP4.74
Rot. Bonds7

About ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate

ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate (PubChem CID 90846975) has the molecular formula C15H17BrF3NO3 and a molecular weight of 396.20 g/mol. Its IUPAC name is ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate
PubChem CID90846975
Molecular FormulaC15H17BrF3NO3
Molecular Weight396.20 g/mol
Exact Mass395.03
IUPAC Nameethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate
SMILESCCC=C(C=CCc1onc(C(=O)OCC)c1CBr)C(F)(F)F
InChIInChI=1S/C15H17BrF3NO3/c1-3-6-10(15(17,18)19)7-5-8-12-11(9-16)13(20-23-12)14(21)22-4-2/h5-7H,3-4,8-9H2,1-2H3
InChIKeyGEZYPQORKOFBPO-UHFFFAOYSA-N
XLogP4.74
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate (CID 90846975) is ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate is CCC=C(C=CCc1onc(C(=O)OCC)c1CBr)C(F)(F)F.
What is the InChIKey of ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate?
The InChIKey is GEZYPQORKOFBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO3/c1-3-6-10(15(17,18)19)7-5-8-12-11(9-16)13(20-23-12)14(21)22-4-2/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate?
ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate has a molecular weight of 396.20 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(bromomethyl)-5-[4-(trifluoromethyl)hepta-2,4-dienyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 90846975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).