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

C18H16FNO3 — CID 11313008

IUPACmethyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)cc2)COC(c2ccccc2)=N1
InChIInChI=1S/C18H16FNO3/c1-22-17(21)18(11-13-7-9-15(19)10-8-13)12-23-16(20-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t18-/m0/s1
InChIKeyYLFHVQSMAJTQMF-SFHVURJKSA-N
MW313.33 g/mol
LogP2.76
Rot. Bonds4

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

methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 11313008) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID11313008
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namemethyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)cc2)COC(c2ccccc2)=N1
InChIInChI=1S/C18H16FNO3/c1-22-17(21)18(11-13-7-9-15(19)10-8-13)12-23-16(20-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t18-/m0/s1
InChIKeyYLFHVQSMAJTQMF-SFHVURJKSA-N
XLogP2.76
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
benzyl (4S)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 132551094
methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate
CID 11470557
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
CID 132551102
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23834965
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(4R)-4-[(4-bromophenyl)methyl]-N-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835193
(4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]-5H-1,3-oxazole-4-carboxamide
CID 23864108
methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11975542

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 11313008) is methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@]1(Cc2ccc(F)cc2)COC(c2ccccc2)=N1.
What is the InChIKey of methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is YLFHVQSMAJTQMF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-22-17(21)18(11-13-7-9-15(19)10-8-13)12-23-16(20-18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t18-/m0/s1.
What are the key properties of methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11313008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).