4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile

C24H23NO2 — CID 3067160

IUPAC4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C24H23NO2/c1-24(2,21-13-11-19(16-25)12-14-21)18-26-17-20-7-6-10-23(15-20)27-22-8-4-3-5-9-22/h3-15H,17-18H2,1-2H3
InChIKeyWODQPKKWLAAOLQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.84
Rot. Bonds7

About 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile

4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile (PubChem CID 3067160) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile
PubChem CID3067160
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(C#N)cc1
InChIInChI=1S/C24H23NO2/c1-24(2,21-13-11-19(16-25)12-14-21)18-26-17-20-7-6-10-23(15-20)27-22-8-4-3-5-9-22/h3-15H,17-18H2,1-2H3
InChIKeyWODQPKKWLAAOLQ-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile?
The IUPAC name of 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile (CID 3067160) is 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile?
The canonical SMILES for 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile?
The InChIKey is WODQPKKWLAAOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-24(2,21-13-11-19(16-25)12-14-21)18-26-17-20-7-6-10-23(15-20)27-22-8-4-3-5-9-22/h3-15H,17-18H2,1-2H3.
What are the key properties of 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile?
4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile has a molecular weight of 357.45 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzonitrile is sourced from PubChem (CID 3067160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).