4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile

C17H17NO2 — CID 69455787

IUPAC4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile
SMILESCOc1cccc(Oc2ccc(C#N)cc2)c1C(C)C
InChIInChI=1S/C17H17NO2/c1-12(2)17-15(19-3)5-4-6-16(17)20-14-9-7-13(11-18)8-10-14/h4-10,12H,1-3H3
InChIKeyYBQDKCGTGNGUIO-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.48
Rot. Bonds4

About 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile

4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile (PubChem CID 69455787) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile.

Molecular Properties

Compound Name4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile
PubChem CID69455787
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile
SMILESCOc1cccc(Oc2ccc(C#N)cc2)c1C(C)C
InChIInChI=1S/C17H17NO2/c1-12(2)17-15(19-3)5-4-6-16(17)20-14-9-7-13(11-18)8-10-14/h4-10,12H,1-3H3
InChIKeyYBQDKCGTGNGUIO-UHFFFAOYSA-N
XLogP4.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methoxyphenoxy)benzonitrile
CID 15643687
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108
4-methoxy(13C)benzonitrile
CID 175991125
bis(1,3-dimethoxy-2-propan-2-ylbenzene);2-phosphanylethylphosphane
CID 142028900
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
1-(2-methoxy-6-phenoxyphenyl)ethanol
CID 113389264
2-amino-3-(4-cyanophenoxy)benzamide
CID 115546962
4-[(2-fluoro-3-methoxyphenyl)methoxy]benzonitrile
CID 104792136
4-(6-amino-5-propan-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 80869737
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile?
The IUPAC name of 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile (CID 69455787) is 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile.
What is the SMILES notation for 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile?
The canonical SMILES for 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile is COc1cccc(Oc2ccc(C#N)cc2)c1C(C)C.
What is the InChIKey of 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile?
The InChIKey is YBQDKCGTGNGUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12(2)17-15(19-3)5-4-6-16(17)20-14-9-7-13(11-18)8-10-14/h4-10,12H,1-3H3.
What are the key properties of 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile?
4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-2-propan-2-ylphenoxy)benzonitrile is sourced from PubChem (CID 69455787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).