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

C23H19NO2 — CID 7670579

IUPAC4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-16-3-7-21(8-4-16)23(25)17(2)26-22-13-11-20(12-14-22)19-9-5-18(15-24)6-10-19/h3-14,17H,1-2H3/t17-/m0/s1
InChIKeyPENZQEACSNHHJO-KRWDZBQOSA-N
MW341.41 g/mol
LogP5.18
Rot. Bonds5

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

4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile (PubChem CID 7670579) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
PubChem CID7670579
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
SMILESCc1ccc(C(=O)[C@H](C)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C23H19NO2/c1-16-3-7-21(8-4-16)23(25)17(2)26-22-13-11-20(12-14-22)19-9-5-18(15-24)6-10-19/h3-14,17H,1-2H3/t17-/m0/s1
InChIKeyPENZQEACSNHHJO-KRWDZBQOSA-N
XLogP5.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.41
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[(2S)-1-(4-methylphenyl)-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-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670662
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049
2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile
CID 60624210
[(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
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
(2R)-1-(4-methylphenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
CID 8528170

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile (CID 7670579) is 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile is Cc1ccc(C(=O)[C@H](C)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
The InChIKey is PENZQEACSNHHJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19NO2/c1-16-3-7-21(8-4-16)23(25)17(2)26-22-13-11-20(12-14-22)19-9-5-18(15-24)6-10-19/h3-14,17H,1-2H3/t17-/m0/s1.
What are the key properties of 4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile?
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile has a molecular weight of 341.41 g/mol, XLogP of 5.18, 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-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile is sourced from PubChem (CID 7670579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).