(5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one

C23H17BrFNO2 — CID 139094373

IUPAC(5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one
SMILESO=C1N=C(c2cccc(F)c2)O[C@@]1(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C23H17BrFNO2/c24-19-10-4-8-17(12-19)15-23(14-16-6-2-1-3-7-16)22(27)26-21(28-23)18-9-5-11-20(25)13-18/h1-13H,14-15H2/t23-/m0/s1
InChIKeyUUQVYHCZOFFFTJ-QHCPKHFHSA-N
MW438.30 g/mol
LogP5.12
Rot. Bonds5

About (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one

(5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one (PubChem CID 139094373) has the molecular formula C23H17BrFNO2 and a molecular weight of 438.30 g/mol. Its IUPAC name is (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one
PubChem CID139094373
Molecular FormulaC23H17BrFNO2
Molecular Weight438.30 g/mol
Exact Mass437.04
IUPAC Name(5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one
SMILESO=C1N=C(c2cccc(F)c2)O[C@@]1(Cc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C23H17BrFNO2/c24-19-10-4-8-17(12-19)15-23(14-16-6-2-1-3-7-16)22(27)26-21(28-23)18-9-5-11-20(25)13-18/h1-13H,14-15H2/t23-/m0/s1
InChIKeyUUQVYHCZOFFFTJ-QHCPKHFHSA-N
XLogP5.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-cyclohexyl-2-phenyl-5-[(1S)-1-phenylprop-2-enyl]-1,3-oxazol-4-one
CID 11164252
(5R)-5-[(1S)-1-(2-bromophenyl)prop-2-enyl]-5-methyl-2-phenyl-1,3-oxazol-4-one
CID 11749005
2,5,5-Triphenyl-1,3-oxazol-4-one
CID 13032348
(5R)-5-benzyl-2-phenyl-5-[(1S)-1-phenylprop-2-enyl]-1,3-oxazol-4-one
CID 138969924
(5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one
CID 139182246
(5R)-5-[(2-bromophenyl)methyl]-2-(3-fluorophenyl)-5-propan-2-yl-1,3-oxazol-4-one
CID 122400812
(5R)-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-5-propan-2-yl-1,3-oxazol-4-one
CID 122400813
(5R)-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-5-propan-2-yl-1,3-oxazol-4-one
CID 122400814
(5R)-2-(3-fluorophenyl)-5-[(2-fluorophenyl)methyl]-5-propan-2-yl-1,3-oxazol-4-one
CID 122400815
(5R)-5-benzyl-2-(3-fluorophenyl)-5-propan-2-yl-1,3-oxazol-4-one
CID 122400818
(5R)-2-(3-fluorophenyl)-5-[(4-methylphenyl)methyl]-5-propan-2-yl-1,3-oxazol-4-one
CID 122400819
(5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one
CID 122400822

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
The IUPAC name of (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one (CID 139094373) is (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one.
What is the SMILES notation for (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
The canonical SMILES for (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one is O=C1N=C(c2cccc(F)c2)O[C@@]1(Cc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
The InChIKey is UUQVYHCZOFFFTJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17BrFNO2/c24-19-10-4-8-17(12-19)15-23(14-16-6-2-1-3-7-16)22(27)26-21(28-23)18-9-5-11-20(25)13-18/h1-13H,14-15H2/t23-/m0/s1.
What are the key properties of (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
(5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one has a molecular weight of 438.30 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-5-[(3-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one is sourced from PubChem (CID 139094373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).