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

C16H11Cl2NO2 — CID 102724664

IUPAC2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2NO2/c1-10(16(20)11-2-5-13(17)6-3-11)21-14-7-4-12(9-19)15(18)8-14/h2-8,10H,1H3
InChIKeyDHCNZJSXSOHRKC-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.52
Rot. Bonds4

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

2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 102724664) has the molecular formula C16H11Cl2NO2 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID102724664
Molecular FormulaC16H11Cl2NO2
Molecular Weight320.18 g/mol
Exact Mass319.02
IUPAC Name2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2NO2/c1-10(16(20)11-2-5-13(17)6-3-11)21-14-7-4-12(9-19)15(18)8-14/h2-8,10H,1H3
InChIKeyDHCNZJSXSOHRKC-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

Analyze 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7560443
tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
CID 102723925
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314
2-(4-acetylphenoxy)-1-(4-chlorophenyl)propan-1-one
CID 60625305
(2S)-2-(4-chlorophenoxy)-1-phenylpropan-1-one
CID 94165642
2-(3-acetylphenoxy)-1-(4-chlorophenyl)propan-1-one
CID 60626516
4-(3-chloro-4-cyanophenoxy)pentanoic acid
CID 102723946
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile
CID 107659292
(2R)-2-(3-chloro-4-cyanophenoxy)-N-(2,2,2-trifluoroethyl)propanamide
CID 99830335
(2S)-2-(3-bromophenoxy)-1-(4-chlorophenyl)propan-1-one
CID 95356280
1-(4-chlorophenyl)-2-(3-fluorophenoxy)propan-1-one
CID 43413409
4-chloro-2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 114323738

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile (CID 102724664) is 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is CC(Oc1ccc(C#N)c(Cl)c1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is DHCNZJSXSOHRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NO2/c1-10(16(20)11-2-5-13(17)6-3-11)21-14-7-4-12(9-19)15(18)8-14/h2-8,10H,1H3.
What are the key properties of 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile?
2-chloro-4-[1-(4-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 2-chloro-4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 102724664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).