2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile

C16H12ClNO2 — CID 7560443

IUPAC2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-11(16(19)12-6-8-14(17)9-7-12)20-15-5-3-2-4-13(15)10-18/h2-9,11H,1H3/t11-/m0/s1
InChIKeyWHPGZZCYKQJUQS-NSHDSACASA-N
MW285.73 g/mol
LogP3.86
Rot. Bonds4

About 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile

2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 7560443) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID7560443
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccccc1C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-11(16(19)12-6-8-14(17)9-7-12)20-15-5-3-2-4-13(15)10-18/h2-9,11H,1H3/t11-/m0/s1
InChIKeyWHPGZZCYKQJUQS-NSHDSACASA-N
XLogP3.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-chlorophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 891501
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 114323738
2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 102724664
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile
CID 107659292
2-(4-chloronaphthalen-1-yl)oxy-1-(4-chlorophenyl)propan-1-one
CID 4833725
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 7522177
2-(2-cyanophenoxy)-N-methylsulfonylpropanamide
CID 47232876
4-chloro-N-[2-[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]ethyl]benzamide
CID 55940470
(2S)-2-(2-cyanophenoxy)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7382543
1-(4-chlorophenyl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 43411892
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (CID 7560443) is 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccccc1C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is WHPGZZCYKQJUQS-NSHDSACASA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-11(16(19)12-6-8-14(17)9-7-12)20-15-5-3-2-4-13(15)10-18/h2-9,11H,1H3/t11-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 7560443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).