2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile

C18H17NO2 — CID 60624210

IUPAC2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile
SMILESCc1ccc(C(=O)C(C)Oc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H17NO2/c1-13-3-7-16(8-4-13)18(20)14(2)21-17-9-5-15(6-10-17)11-12-19/h3-10,14H,11H2,1-2H3
InChIKeyFSNKGGBNTQPHEB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.71
Rot. Bonds5

About 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile

2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile (PubChem CID 60624210) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile
PubChem CID60624210
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile
SMILESCc1ccc(C(=O)C(C)Oc2ccc(CC#N)cc2)cc1
InChIInChI=1S/C18H17NO2/c1-13-3-7-16(8-4-13)18(20)14(2)21-17-9-5-15(6-10-17)11-12-19/h3-10,14H,11H2,1-2H3
InChIKeyFSNKGGBNTQPHEB-UHFFFAOYSA-N
XLogP3.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1-oxo-1-phenylpropan-2-yl)oxyphenyl]acetonitrile
CID 60623998
methyl (2S)-2-[4-(cyanomethyl)phenoxy]propanoate
CID 103337710
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
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180
2-(3-aminophenoxy)-1-(4-methylphenyl)propan-1-one
CID 46307478
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(4-methylphenyl)propan-1-one
CID 43411837
2-(3-bromophenoxy)-1-(4-methylphenyl)propan-1-one
CID 60625693
(2R)-1-(4-methylphenyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propan-1-one
CID 8528170
4-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 3597049

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile (CID 60624210) is 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile is Cc1ccc(C(=O)C(C)Oc2ccc(CC#N)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile?
The InChIKey is FSNKGGBNTQPHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-13-3-7-16(8-4-13)18(20)14(2)21-17-9-5-15(6-10-17)11-12-19/h3-10,14H,11H2,1-2H3.
What are the key properties of 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile?
2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile is sourced from PubChem (CID 60624210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).