4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile

C18H17NO2 — CID 3597049

IUPAC4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCc1ccc(C(=O)C(C)Oc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H17NO2/c1-12-4-7-16(10-13(12)2)18(20)14(3)21-17-8-5-15(11-19)6-9-17/h4-10,14H,1-3H3
InChIKeyADKBAQFPONFDTK-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.83
Rot. Bonds4

About 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile

4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 3597049) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID3597049
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCc1ccc(C(=O)C(C)Oc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H17NO2/c1-12-4-7-16(10-13(12)2)18(20)14(3)21-17-8-5-15(11-19)6-9-17/h4-10,14H,1-3H3
InChIKeyADKBAQFPONFDTK-UHFFFAOYSA-N
XLogP3.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one
CID 60626864
1-(3,4-dimethylphenyl)-2-(4-fluorophenoxy)propan-1-one
CID 43413219
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670662
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
2-(4-bromo-3-fluorophenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 65201081
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-[(2R)-3-oxobutan-2-yl]oxybenzonitrile
CID 6933766
1-(4-chlorophenyl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 43412314

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile (CID 3597049) is 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile is Cc1ccc(C(=O)C(C)Oc2ccc(C#N)cc2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is ADKBAQFPONFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-4-7-16(10-13(12)2)18(20)14(3)21-17-8-5-15(11-19)6-9-17/h4-10,14H,1-3H3.
What are the key properties of 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 3597049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).