4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile

C22H16BrNO2 — CID 7670662

IUPAC4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
SMILESC[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrNO2/c1-15(22(25)19-6-10-20(23)11-7-19)26-21-12-8-18(9-13-21)17-4-2-16(14-24)3-5-17/h2-13,15H,1H3/t15-/m0/s1
InChIKeyBNTNOPARXSBYHU-HNNXBMFYSA-N
MW406.28 g/mol
LogP5.64
Rot. Bonds5

About 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile

4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile (PubChem CID 7670662) has the molecular formula C22H16BrNO2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
PubChem CID7670662
Molecular FormulaC22H16BrNO2
Molecular Weight406.28 g/mol
Exact Mass405.04
IUPAC Name4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
SMILESC[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrNO2/c1-15(22(25)19-6-10-20(23)11-7-19)26-21-12-8-18(9-13-21)17-4-2-16(14-24)3-5-17/h2-13,15H,1H3/t15-/m0/s1
InChIKeyBNTNOPARXSBYHU-HNNXBMFYSA-N
XLogP5.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983960
2-[4-(4-cyanophenyl)phenoxy]-N-propan-2-ylpropanamide
CID 51183672
3-[4-(4-bromophenyl)phenoxy]butan-2-one
CID 62033260
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
(2S)-2-(4-bromophenoxy)-N-cyanopropanamide
CID 164935402

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile (CID 7670662) is 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile is C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The InChIKey is BNTNOPARXSBYHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H16BrNO2/c1-15(22(25)19-6-10-20(23)11-7-19)26-21-12-8-18(9-13-21)17-4-2-16(14-24)3-5-17/h2-13,15H,1H3/t15-/m0/s1.
What are the key properties of 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile has a molecular weight of 406.28 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile is sourced from PubChem (CID 7670662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).