(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile

C24H20BrNO2 — CID 1270321

IUPAC(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
SMILESCOc1ccc([C@H](CC(=O)c2ccccc2)[C@H](C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrNO2/c1-28-21-13-9-17(10-14-21)22(15-24(27)19-5-3-2-4-6-19)23(16-26)18-7-11-20(25)12-8-18/h2-14,22-23H,15H2,1H3/t22-,23+/m0/s1
InChIKeyHPQCQYKQZYRGAA-XZOQPEGZSA-N
MW434.33 g/mol
LogP6.12
Rot. Bonds7

About (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile

(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile (PubChem CID 1270321) has the molecular formula C24H20BrNO2 and a molecular weight of 434.33 g/mol. Its IUPAC name is (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile.

Molecular Properties

Compound Name(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
PubChem CID1270321
Molecular FormulaC24H20BrNO2
Molecular Weight434.33 g/mol
Exact Mass433.07
IUPAC Name(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile
SMILESCOc1ccc([C@H](CC(=O)c2ccccc2)[C@H](C#N)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrNO2/c1-28-21-13-9-17(10-14-21)22(15-24(27)19-5-3-2-4-6-19)23(16-26)18-7-11-20(25)12-8-18/h2-14,22-23H,15H2,1H3/t22-,23+/m0/s1
InChIKeyHPQCQYKQZYRGAA-XZOQPEGZSA-N
XLogP6.12
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
2-[(E,3S)-1-(4-methoxyphenyl)-5-oxo-5-phenylpent-1-en-3-yl]propanedinitrile
CID 46868172
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
CID 979988
(E)-5-ethoxy-5-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenylpent-4-enenitrile
CID 101029015
2-[1-(2-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedinitrile
CID 5087729
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile?
The IUPAC name of (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile (CID 1270321) is (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile.
What is the SMILES notation for (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile?
The canonical SMILES for (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile is COc1ccc([C@H](CC(=O)c2ccccc2)[C@H](C#N)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile?
The InChIKey is HPQCQYKQZYRGAA-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H20BrNO2/c1-28-21-13-9-17(10-14-21)22(15-24(27)19-5-3-2-4-6-19)23(16-26)18-7-11-20(25)12-8-18/h2-14,22-23H,15H2,1H3/t22-,23+/m0/s1.
What are the key properties of (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile?
(2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile has a molecular weight of 434.33 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-bromophenyl)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanenitrile is sourced from PubChem (CID 1270321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).