tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate

C27H26FNO3 — CID 11475955

IUPACtert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccc(F)cc2)COC(c2ccccc2-c2ccccc2)=N1
InChIInChI=1S/C27H26FNO3/c1-26(2,3)32-25(30)27(17-19-13-15-21(28)16-14-19)18-31-24(29-27)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-16H,17-18H2,1-3H3/t27-/m1/s1
InChIKeyXBQQRHXWKHLCLO-HHHXNRCGSA-N
MW431.51 g/mol
LogP5.59
Rot. Bonds5

About tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate

tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate (PubChem CID 11475955) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
PubChem CID11475955
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Nametert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccc(F)cc2)COC(c2ccccc2-c2ccccc2)=N1
InChIInChI=1S/C27H26FNO3/c1-26(2,3)32-25(30)27(17-19-13-15-21(28)16-14-19)18-31-24(29-27)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-16H,17-18H2,1-3H3/t27-/m1/s1
InChIKeyXBQQRHXWKHLCLO-HHHXNRCGSA-N
XLogP5.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S,5S)-5-[2-(azidomethyl)phenyl]-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 130327782
2,4,4-Triphenyl-2-oxazolin-5-one
CID 680472
4-Benzyl-4-methyl-2-phenyl-1,3-oxazol-5-one
CID 54091008
(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
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
tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
tert-butyl (4R)-4-[(2-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate
CID 135055056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate (CID 11475955) is tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)[C@@]1(Cc2ccc(F)cc2)COC(c2ccccc2-c2ccccc2)=N1.
What is the InChIKey of tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate?
The InChIKey is XBQQRHXWKHLCLO-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-26(2,3)32-25(30)27(17-19-13-15-21(28)16-14-19)18-31-24(29-27)23-12-8-7-11-22(23)20-9-5-4-6-10-20/h4-16H,17-18H2,1-3H3/t27-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate?
tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(4-fluorophenyl)methyl]-2-(2-phenylphenyl)-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11475955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).