(5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one

C22H22BrNO3 — CID 139182246

IUPAC(5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one
SMILESCCC[C@@]1([C@H](CC(C)=O)c2ccc(Br)cc2)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C22H22BrNO3/c1-3-13-22(19(14-15(2)25)16-9-11-18(23)12-10-16)21(26)24-20(27-22)17-7-5-4-6-8-17/h4-12,19H,3,13-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyODRVTPONKUOEEB-KNQAVFIVSA-N
MW428.33 g/mol
LogP5.05
Rot. Bonds7

About (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one

(5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one (PubChem CID 139182246) has the molecular formula C22H22BrNO3 and a molecular weight of 428.33 g/mol. Its IUPAC name is (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one
PubChem CID139182246
Molecular FormulaC22H22BrNO3
Molecular Weight428.33 g/mol
Exact Mass427.08
IUPAC Name(5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one
SMILESCCC[C@@]1([C@H](CC(C)=O)c2ccc(Br)cc2)OC(c2ccccc2)=NC1=O
InChIInChI=1S/C22H22BrNO3/c1-3-13-22(19(14-15(2)25)16-9-11-18(23)12-10-16)21(26)24-20(27-22)17-7-5-4-6-8-17/h4-12,19H,3,13-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyODRVTPONKUOEEB-KNQAVFIVSA-N
XLogP5.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one?
The IUPAC name of (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one (CID 139182246) is (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one.
What is the SMILES notation for (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one?
The canonical SMILES for (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one is CCC[C@@]1([C@H](CC(C)=O)c2ccc(Br)cc2)OC(c2ccccc2)=NC1=O.
What is the InChIKey of (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one?
The InChIKey is ODRVTPONKUOEEB-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H22BrNO3/c1-3-13-22(19(14-15(2)25)16-9-11-18(23)12-10-16)21(26)24-20(27-22)17-7-5-4-6-8-17/h4-12,19H,3,13-14H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one?
(5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one has a molecular weight of 428.33 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R)-1-(4-bromophenyl)-3-oxobutyl]-2-phenyl-5-propyl-1,3-oxazol-4-one is sourced from PubChem (CID 139182246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).