4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile

C16H11Cl2NO2 — CID 114323738

IUPAC4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1cc(Cl)ccc1C#N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11Cl2NO2/c1-10(16(20)11-3-2-4-13(17)7-11)21-15-8-14(18)6-5-12(15)9-19/h2-8,10H,1H3
InChIKeyFWOCQUMAWOFPMI-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.52
Rot. Bonds4

About 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile

4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 114323738) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID114323738
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1cc(Cl)ccc1C#N)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11Cl2NO2/c1-10(16(20)11-3-2-4-13(17)7-11)21-15-8-14(18)6-5-12(15)9-19/h2-8,10H,1H3
InChIKeyFWOCQUMAWOFPMI-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

1-(3-chlorophenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412974
1-(3-chlorophenyl)-2-(2,3-dichlorophenoxy)propan-1-one
CID 60624707
2-(5-chloro-2-cyanophenoxy)-N-methylpropanamide
CID 114322693
2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
4-chloro-2-[2-(3-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323790
2-(5-chloro-2-cyanophenoxy)-N-(3-methoxypropyl)propanamide
CID 114322670
2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 102724664
1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 63649694
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
4-chloro-N-[3-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]benzamide
CID 19645135
4-chloro-2-(3-hydroxy-2-methylphenoxy)benzonitrile
CID 63083316
(2S)-2-(2-cyanophenoxy)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]propanamide
CID 7382543

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (CID 114323738) is 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1cc(Cl)ccc1C#N)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is FWOCQUMAWOFPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c1-10(16(20)11-3-2-4-13(17)7-11)21-15-8-14(18)6-5-12(15)9-19/h2-8,10H,1H3.
What are the key properties of 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
4-chloro-2-[1-(3-chlorophenyl)-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 4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 114323738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).