2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile

C21H25NO3 — CID 20991426

IUPAC2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(OCCOc2ccc(C)cc2C(C)(C)C)c1
InChIInChI=1S/C21H25NO3/c1-15-6-9-19(18(12-15)21(2,3)4)24-10-11-25-20-13-17(23-5)8-7-16(20)14-22/h6-9,12-13H,10-11H2,1-5H3
InChIKeyLXVLSSDFWVUHMW-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.63
Rot. Bonds6

About 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile

2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile (PubChem CID 20991426) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
PubChem CID20991426
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(OCCOc2ccc(C)cc2C(C)(C)C)c1
InChIInChI=1S/C21H25NO3/c1-15-6-9-19(18(12-15)21(2,3)4)24-10-11-25-20-13-17(23-5)8-7-16(20)14-22/h6-9,12-13H,10-11H2,1-5H3
InChIKeyLXVLSSDFWVUHMW-UHFFFAOYSA-N
XLogP4.63
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]benzonitrile
CID 20987774
2-[2-(4-bromophenoxy)ethoxy]-4-methoxybenzonitrile
CID 20992087
2-[2-(dimethylamino)ethoxy]-4-methoxybenzonitrile
CID 22996186
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
4-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzonitrile
CID 106447586
4-methoxy-2-(2-phenylethoxy)benzonitrile
CID 20986806
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile
CID 20988824
4-bromo-2-(2-tert-butyl-4-methylphenoxy)benzonitrile
CID 114902345
4-methoxy-2-(3-phenylpropoxy)benzonitrile
CID 22685905
2-tert-butyl-1-but-3-ynoxy-4-methylbenzene
CID 63656034
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
CID 43135423
3-[4-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20986701

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile?
The IUPAC name of 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile (CID 20991426) is 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile is COc1ccc(C#N)c(OCCOc2ccc(C)cc2C(C)(C)C)c1.
What is the InChIKey of 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile?
The InChIKey is LXVLSSDFWVUHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-15-6-9-19(18(12-15)21(2,3)4)24-10-11-25-20-13-17(23-5)8-7-16(20)14-22/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile?
2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile has a molecular weight of 339.44 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]-4-methoxybenzonitrile is sourced from PubChem (CID 20991426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).