3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile

C22H19NO — CID 143519891

IUPAC3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile
SMILESCC(=O)CC(c1cccc(C#N)c1)c1ccc2ccccc2c1C
InChIInChI=1S/C22H19NO/c1-15(24)12-22(19-8-5-6-17(13-19)14-23)21-11-10-18-7-3-4-9-20(18)16(21)2/h3-11,13,22H,12H2,1-2H3
InChIKeyVOYCDMZSUFXAOG-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.13
Rot. Bonds4

About 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile

3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile (PubChem CID 143519891) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile
PubChem CID143519891
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile
SMILESCC(=O)CC(c1cccc(C#N)c1)c1ccc2ccccc2c1C
InChIInChI=1S/C22H19NO/c1-15(24)12-22(19-8-5-6-17(13-19)14-23)21-11-10-18-7-3-4-9-20(18)16(21)2/h3-11,13,22H,12H2,1-2H3
InChIKeyVOYCDMZSUFXAOG-UHFFFAOYSA-N
XLogP5.13
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(R)-hydroxy(naphthalen-1-yl)methyl]benzonitrile
CID 102032186
3-(3-cyanophenyl)-2-naphthalen-1-ylpropanoic acid
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3-[hydroxy(phenyl)methyl]benzonitrile
CID 19003636
3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
2-(3-cyanophenyl)pentanoic acid
CID 83042428
3-(1,4-dioxo-1,4-diphenylbutan-2-yl)benzonitrile
CID 13223976
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
8-prop-1-en-2-ylnaphthalene-2-carbonitrile
CID 22627618
3-[(1R)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130942039
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile?
The IUPAC name of 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile (CID 143519891) is 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile.
What is the SMILES notation for 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile?
The canonical SMILES for 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile is CC(=O)CC(c1cccc(C#N)c1)c1ccc2ccccc2c1C.
What is the InChIKey of 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile?
The InChIKey is VOYCDMZSUFXAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO/c1-15(24)12-22(19-8-5-6-17(13-19)14-23)21-11-10-18-7-3-4-9-20(18)16(21)2/h3-11,13,22H,12H2,1-2H3.
What are the key properties of 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile?
3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylnaphthalen-2-yl)-3-oxobutyl]benzonitrile is sourced from PubChem (CID 143519891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).