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

C23H17BrFNO2 — CID 122400822

IUPAC(5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one
SMILESO=C1N=C(c2cccc(F)c2)O[C@@]1(Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C23H17BrFNO2/c24-19-11-9-17(10-12-19)15-23(14-16-5-2-1-3-6-16)22(27)26-21(28-23)18-7-4-8-20(25)13-18/h1-13H,14-15H2/t23-/m0/s1
InChIKeyMCVZQBBMIKJWMO-QHCPKHFHSA-N
MW438.30 g/mol
LogP5.12
Rot. Bonds5

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

(5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one (PubChem CID 122400822) has the molecular formula C23H17BrFNO2 and a molecular weight of 438.30 g/mol. Its IUPAC name is (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one
PubChem CID122400822
Molecular FormulaC23H17BrFNO2
Molecular Weight438.30 g/mol
Exact Mass437.04
IUPAC Name(5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one
SMILESO=C1N=C(c2cccc(F)c2)O[C@@]1(Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C23H17BrFNO2/c24-19-11-9-17(10-12-19)15-23(14-16-5-2-1-3-6-16)22(27)26-21(28-23)18-7-4-8-20(25)13-18/h1-13H,14-15H2/t23-/m0/s1
InChIKeyMCVZQBBMIKJWMO-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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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
The IUPAC name of (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one (CID 122400822) is (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one.
What is the SMILES notation for (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
The canonical SMILES for (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one is O=C1N=C(c2cccc(F)c2)O[C@@]1(Cc1ccccc1)Cc1ccc(Br)cc1.
What is the InChIKey of (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
The InChIKey is MCVZQBBMIKJWMO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H17BrFNO2/c24-19-11-9-17(10-12-19)15-23(14-16-5-2-1-3-6-16)22(27)26-21(28-23)18-7-4-8-20(25)13-18/h1-13H,14-15H2/t23-/m0/s1.
What are the key properties of (5S)-5-benzyl-5-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one?
(5S)-5-benzyl-5-[(4-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-[(4-bromophenyl)methyl]-2-(3-fluorophenyl)-1,3-oxazol-4-one is sourced from PubChem (CID 122400822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).