3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile

C20H23NO3 — CID 22679948

IUPAC3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile
SMILESCOc1cccc(C#N)c1OCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C20H23NO3/c1-14(2)18-9-8-17(12-15(18)3)23-10-11-24-20-16(13-21)6-5-7-19(20)22-4/h5-9,12,14H,10-11H2,1-4H3
InChIKeyNRHFLLWXJXUQCV-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.46
Rot. Bonds7

About 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile

3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile (PubChem CID 22679948) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile
PubChem CID22679948
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile
SMILESCOc1cccc(C#N)c1OCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C20H23NO3/c1-14(2)18-9-8-17(12-15(18)3)23-10-11-24-20-16(13-21)6-5-7-19(20)22-4/h5-9,12,14H,10-11H2,1-4H3
InChIKeyNRHFLLWXJXUQCV-UHFFFAOYSA-N
XLogP4.46
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile (CID 22679948) is 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile is COc1cccc(C#N)c1OCCOc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile?
The InChIKey is NRHFLLWXJXUQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(2)18-9-8-17(12-15(18)3)23-10-11-24-20-16(13-21)6-5-7-19(20)22-4/h5-9,12,14H,10-11H2,1-4H3.
What are the key properties of 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile?
3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile has a molecular weight of 325.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22679948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).