4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile

C30H27NO3 — CID 10863286

IUPAC4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C30H27NO3/c1-30(2,25-8-12-27(32)13-9-25)26-10-16-29(17-11-26)34-21-24-5-3-4-23(18-24)20-33-28-14-6-22(19-31)7-15-28/h3-18,32H,20-21H2,1-2H3
InChIKeyJNFUDOCZCXQLLD-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.75
Rot. Bonds8

About 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile

4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile (PubChem CID 10863286) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
PubChem CID10863286
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C30H27NO3/c1-30(2,25-8-12-27(32)13-9-25)26-10-16-29(17-11-26)34-21-24-5-3-4-23(18-24)20-33-28-14-6-22(19-31)7-15-28/h3-18,32H,20-21H2,1-2H3
InChIKeyJNFUDOCZCXQLLD-UHFFFAOYSA-N
XLogP6.75
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]methylazanium chloride
CID 11016435
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
4-[[3-(dimethylamino)phenyl]methoxy]benzonitrile
CID 82245048
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
CID 15027732
2-[4-[[3-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]ethanamine
CID 20685417
3-[[4-(2-methylbutan-2-yl)phenoxy]methyl]phenol
CID 70563194
4-[(3-acetylphenyl)methoxy]benzonitrile;diiodovanadium
CID 159145288
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54084180
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile (CID 10863286) is 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile is CC(C)(c1ccc(O)cc1)c1ccc(OCc2cccc(COc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile?
The InChIKey is JNFUDOCZCXQLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO3/c1-30(2,25-8-12-27(32)13-9-25)26-10-16-29(17-11-26)34-21-24-5-3-4-23(18-24)20-33-28-14-6-22(19-31)7-15-28/h3-18,32H,20-21H2,1-2H3.
What are the key properties of 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile?
4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile has a molecular weight of 449.55 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 10863286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).