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

C24H20FNO3 — CID 130327769

IUPACmethyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H20FNO3/c1-28-23(27)24(16-17-9-4-2-5-10-17)21(19-13-8-14-20(25)15-19)29-22(26-24)18-11-6-3-7-12-18/h2-15,21H,16H2,1H3/t21-,24-/m0/s1
InChIKeyLPFNQALRBIKONU-URXFXBBRSA-N
MW389.43 g/mol
LogP4.50
Rot. Bonds5

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

methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 130327769) has the molecular formula C24H20FNO3 and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID130327769
Molecular FormulaC24H20FNO3
Molecular Weight389.43 g/mol
Exact Mass389.14
IUPAC Namemethyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H20FNO3/c1-28-23(27)24(16-17-9-4-2-5-10-17)21(19-13-8-14-20(25)15-19)29-22(26-24)18-11-6-3-7-12-18/h2-15,21H,16H2,1H3/t21-,24-/m0/s1
InChIKeyLPFNQALRBIKONU-URXFXBBRSA-N
XLogP4.50
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 130327769) is methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1cccc(F)c1.
What is the InChIKey of methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is LPFNQALRBIKONU-URXFXBBRSA-N. The full InChI is InChI=1S/C24H20FNO3/c1-28-23(27)24(16-17-9-4-2-5-10-17)21(19-13-8-14-20(25)15-19)29-22(26-24)18-11-6-3-7-12-18/h2-15,21H,16H2,1H3/t21-,24-/m0/s1.
What are the key properties of methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 389.43 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-benzyl-5-(3-fluorophenyl)-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 130327769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).