3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile

C16H11Cl2NO2 — CID 62030483

IUPAC3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1cccc(C#N)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO2/c1-10(21-13-4-2-3-11(7-13)9-19)16(20)14-6-5-12(17)8-15(14)18/h2-8,10H,1H3
InChIKeyFKUJGADKIBPUSX-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.52
Rot. Bonds4

About 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile

3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 62030483) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID62030483
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1cccc(C#N)c1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2NO2/c1-10(21-13-4-2-3-11(7-13)9-19)16(20)14-6-5-12(17)8-15(14)18/h2-8,10H,1H3
InChIKeyFKUJGADKIBPUSX-UHFFFAOYSA-N
XLogP4.52
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63565663
1-(2,4-dichlorophenyl)-2-(2-fluoro-3-methylphenoxy)propan-1-one
CID 107659489
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
2-bromo-2-(3-chlorophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 20574469
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,4-dichlorophenyl)-2-(2-fluoro-5-methylphenoxy)propan-1-one
CID 64854263
2,4-dichloro-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154669
(2S)-2-(3-cyanophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 7964261
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267
(2R)-2-(3-cyanophenoxy)-N-(2,3,4-trifluorophenyl)propanamide
CID 7964286
2-(2,4-dibromophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63567272
3-(1-hydroxypropan-2-yloxy)benzonitrile
CID 126975960

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (CID 62030483) is 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1cccc(C#N)c1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is FKUJGADKIBPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c1-10(21-13-4-2-3-11(7-13)9-19)16(20)14-6-5-12(17)8-15(14)18/h2-8,10H,1H3.
What are the key properties of 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 320.18 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 62030483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).