3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile

C16H12ClNO2 — CID 116692131

IUPAC3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H12ClNO2/c17-14-10-12(11-18)6-7-16(14)20-9-8-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyZIBVDPPMEIFDBM-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.86
Rot. Bonds5

About 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile

3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile (PubChem CID 116692131) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
PubChem CID116692131
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
SMILESN#Cc1ccc(OCCC(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H12ClNO2/c17-14-10-12(11-18)6-7-16(14)20-9-8-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9H2
InChIKeyZIBVDPPMEIFDBM-UHFFFAOYSA-N
XLogP3.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 107666528
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396
2-(2-chloro-4-cyanophenoxy)-N-methyl-N-phenylacetamide
CID 8975576
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
CID 62032561
3-(2-bromo-4-cyanophenoxy)propanoic acid
CID 175668379
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
4-[(2-chloro-4-cyanophenoxy)methyl]-N-phenylbenzamide
CID 8977230
3-chloro-4-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341231
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
The IUPAC name of 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile (CID 116692131) is 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
The canonical SMILES for 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile is N#Cc1ccc(OCCC(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
The InChIKey is ZIBVDPPMEIFDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-14-10-12(11-18)6-7-16(14)20-9-8-15(19)13-4-2-1-3-5-13/h1-7,10H,8-9H2.
What are the key properties of 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile?
3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile is sourced from PubChem (CID 116692131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).