4-(4-propanoylphenoxy)benzonitrile

C16H13NO2 — CID 103604232

IUPAC4-(4-propanoylphenoxy)benzonitrile
SMILESCCC(=O)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13NO2/c1-2-16(18)13-5-9-15(10-6-13)19-14-7-3-12(11-17)4-8-14/h3-10H,2H2,1H3
InChIKeyMVOVNOHAKROYEU-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.94
Rot. Bonds4

About 4-(4-propanoylphenoxy)benzonitrile

4-(4-propanoylphenoxy)benzonitrile (PubChem CID 103604232) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(4-propanoylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(4-propanoylphenoxy)benzonitrile
PubChem CID103604232
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name4-(4-propanoylphenoxy)benzonitrile
SMILESCCC(=O)c1ccc(Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H13NO2/c1-2-16(18)13-5-9-15(10-6-13)19-14-7-3-12(11-17)4-8-14/h3-10H,2H2,1H3
InChIKeyMVOVNOHAKROYEU-UHFFFAOYSA-N
XLogP3.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
3,5-bis(4-cyanophenoxy)-N,N-diethylbenzamide
CID 66818676
(4-cyanophenyl) propanoate
CID 643285
1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895
4-(3-oxopentan-2-yloxy)benzonitrile
CID 64866744
1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 15328999
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
4-(4-propylphenoxy)benzonitrile
CID 20986267
4-[4-[2-oxo-2-(4-propylphenyl)ethoxy]phenyl]benzonitrile
CID 7670213
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326

Frequently Asked Questions

What is the IUPAC name of 4-(4-propanoylphenoxy)benzonitrile?
The IUPAC name of 4-(4-propanoylphenoxy)benzonitrile (CID 103604232) is 4-(4-propanoylphenoxy)benzonitrile.
What is the SMILES notation for 4-(4-propanoylphenoxy)benzonitrile?
The canonical SMILES for 4-(4-propanoylphenoxy)benzonitrile is CCC(=O)c1ccc(Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-(4-propanoylphenoxy)benzonitrile?
The InChIKey is MVOVNOHAKROYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c1-2-16(18)13-5-9-15(10-6-13)19-14-7-3-12(11-17)4-8-14/h3-10H,2H2,1H3.
What are the key properties of 4-(4-propanoylphenoxy)benzonitrile?
4-(4-propanoylphenoxy)benzonitrile has a molecular weight of 251.28 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propanoylphenoxy)benzonitrile is sourced from PubChem (CID 103604232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).