methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate

C21H18F3NO3 — CID 155931040

IUPACmethyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@@]1(C(=O)OC)COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C21H18F3NO3/c1-3-17(14-7-5-4-6-8-14)20(19(26)27-2)13-28-18(25-20)15-9-11-16(12-10-15)21(22,23)24/h3-12,17H,1,13H2,2H3/t17-,20+/m0/s1
InChIKeyGTCZHPIVINVRNK-FXAWDEMLSA-N
MW389.37 g/mol
LogP4.36
Rot. Bonds5

About methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate

methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate (PubChem CID 155931040) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate
PubChem CID155931040
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Namemethyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@@]1(C(=O)OC)COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C21H18F3NO3/c1-3-17(14-7-5-4-6-8-14)20(19(26)27-2)13-28-18(25-20)15-9-11-16(12-10-15)21(22,23)24/h3-12,17H,1,13H2,2H3/t17-,20+/m0/s1
InChIKeyGTCZHPIVINVRNK-FXAWDEMLSA-N
XLogP4.36
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(1R,3R)-1,5-Diphenyl-6-oxa-4-aza-spiro[2.4]hept-4-en-7-one
CID 12331930
1-(4-Methylphenyl)-5-phenyl-6-oxa-4-azaspiro[2.4]hept-4-en-7-one
CID 467563
4-Benzyl-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 54091008
tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 11475955
(4R)-4-[(4-fluorophenyl)methyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 57407427
(4S)-4-methyl-2-phenyl-4-[(1R)-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]-1,3-oxazol-5-one
CID 101537590
tert-butyl (4R)-4-benzyl-2-(2-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 102573357
(4S)-4-[(1R)-1-(4-fluorophenyl)prop-2-enyl]-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 102582088
2-Phenyl-4-benzyl-5,5-bis-(trifluoromethyl)oxazoline-4-carboxylic acid
CID 129804342
Ethyl 4,5-dihydro-3-(4-isopropylphenyl)-5-[4-(trifluoromethyl)phenyl]isoxazole-4-carboxylate
CID 129837989
tert-butyl (4S)-2-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carboxylate
CID 135054166
tert-butyl (4R)-4-benzyl-2-(3-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054177

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate (CID 155931040) is methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate is C=C[C@@H](c1ccccc1)[C@@]1(C(=O)OC)COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate?
The InChIKey is GTCZHPIVINVRNK-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-3-17(14-7-5-4-6-8-14)20(19(26)27-2)13-28-18(25-20)15-9-11-16(12-10-15)21(22,23)24/h3-12,17H,1,13H2,2H3/t17-,20+/m0/s1.
What are the key properties of methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate?
methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(1S)-1-phenylprop-2-enyl]-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 155931040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).