3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile

C17H14ClNO2 — CID 107659292

IUPAC3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2/c1-11-3-4-13(10-19)9-16(11)21-12(2)17(20)14-5-7-15(18)8-6-14/h3-9,12H,1-2H3
InChIKeySVNZEDYPLOQYDV-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.17
Rot. Bonds4

About 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile

3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile (PubChem CID 107659292) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile
PubChem CID107659292
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OC(C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO2/c1-11-3-4-13(10-19)9-16(11)21-12(2)17(20)14-5-7-15(18)8-6-14/h3-9,12H,1-2H3
InChIKeySVNZEDYPLOQYDV-UHFFFAOYSA-N
XLogP4.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
1-(4-chlorophenyl)-2-(2,4-dimethylphenoxy)propan-1-one
CID 43411892
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 17401659
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314
N-carbamoyl-2-(5-cyano-2-methylphenoxy)propanamide
CID 107663137
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 102724664
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049
4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535
(2S)-2-(2-chlorophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 891501
2-(5-cyano-2-methylphenoxy)-N-pentan-2-ylpropanamide
CID 107663138

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile (CID 107659292) is 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile is Cc1ccc(C#N)cc1OC(C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile?
The InChIKey is SVNZEDYPLOQYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-11-3-4-13(10-19)9-16(11)21-12(2)17(20)14-5-7-15(18)8-6-14/h3-9,12H,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile?
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile has a molecular weight of 299.76 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile is sourced from PubChem (CID 107659292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).