2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile

C16H11Cl2NO2 — CID 66697066

IUPAC2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile
SMILESCC(=O)Cc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H11Cl2NO2/c1-10(20)6-11-2-4-13(7-15(11)17)21-14-5-3-12(9-19)16(18)8-14/h2-5,7-8H,6H2,1H3
InChIKeyFIDSVUNURVVQIX-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.79
Rot. Bonds4

About 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile

2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile (PubChem CID 66697066) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile
PubChem CID66697066
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile
SMILESCC(=O)Cc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H11Cl2NO2/c1-10(20)6-11-2-4-13(7-15(11)17)21-14-5-3-12(9-19)16(18)8-14/h2-5,7-8H,6H2,1H3
InChIKeyFIDSVUNURVVQIX-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile (CID 66697066) is 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile is CC(=O)Cc1ccc(Oc2ccc(C#N)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile?
The InChIKey is FIDSVUNURVVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c1-10(20)6-11-2-4-13(7-15(11)17)21-14-5-3-12(9-19)16(18)8-14/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile?
2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile has a molecular weight of 320.18 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-chloro-4-(2-oxopropyl)phenoxy]benzonitrile is sourced from PubChem (CID 66697066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).