3-[2-(3-phenoxyphenyl)acetyl]benzonitrile

C21H15NO2 — CID 2824051

IUPAC3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)Cc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2
InChIKeyCMMDWFJQYJTCHH-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.78
Rot. Bonds5

About 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile

3-[2-(3-phenoxyphenyl)acetyl]benzonitrile (PubChem CID 2824051) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
PubChem CID2824051
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)Cc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2
InChIKeyCMMDWFJQYJTCHH-UHFFFAOYSA-N
XLogP4.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
CID 159873424
3-(2-cyanoacetyl)benzonitrile
CID 23423882
5-oxo-5-(3-phenoxyphenyl)pentanoic acid
CID 11659220
3-(3-bromopropanoyl)benzonitrile
CID 91338411
3-(3-ethylphenoxy)benzonitrile
CID 66843456
CID 174876749
CID 174876749
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
2-[2-(3-cyanophenyl)-2-oxoethyl]-5-methoxybenzoic acid
CID 150164902
3-(4-oxopentanoyl)benzonitrile
CID 43608274
copper bis(1-(3-phenoxyphenyl)pentane-1,3-dione)
CID 71565696

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile?
The IUPAC name of 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile (CID 2824051) is 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile.
What is the SMILES notation for 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile?
The canonical SMILES for 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile is N#Cc1cccc(C(=O)Cc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile?
The InChIKey is CMMDWFJQYJTCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2.
What are the key properties of 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile?
3-[2-(3-phenoxyphenyl)acetyl]benzonitrile has a molecular weight of 313.36 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-phenoxyphenyl)acetyl]benzonitrile is sourced from PubChem (CID 2824051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).