3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile

C19H20ClNO3 — CID 20985188

IUPAC3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OCCOc1cc(C)cc(C)c1C
InChIInChI=1S/C19H20ClNO3/c1-12-7-13(2)14(3)17(8-12)23-5-6-24-19-16(20)9-15(11-21)10-18(19)22-4/h7-10H,5-6H2,1-4H3
InChIKeyNSWCONJZNCXGAA-UHFFFAOYSA-N
MW345.83 g/mol
LogP4.60
Rot. Bonds6

About 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile

3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile (PubChem CID 20985188) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
PubChem CID20985188
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OCCOc1cc(C)cc(C)c1C
InChIInChI=1S/C19H20ClNO3/c1-12-7-13(2)14(3)17(8-12)23-5-6-24-19-16(20)9-15(11-21)10-18(19)22-4/h7-10H,5-6H2,1-4H3
InChIKeyNSWCONJZNCXGAA-UHFFFAOYSA-N
XLogP4.60
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.60
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

3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile
CID 20994282
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile
CID 20988824
3-chloro-5-ethoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 22686794
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
CID 164888287
3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20990181
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061
2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalene-1-carbonitrile
CID 22681976
2-[3-chloro-4-[2-(2,3-dimethylphenoxy)ethoxy]-5-methoxyphenyl]ethanamine
CID 22684363
2-(2-chloro-4-cyano-6-methoxyphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9371909
(2-chloro-4-cyano-6-methoxyphenyl) 2-(3,4-dimethylphenyl)acetate
CID 8802146
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile (CID 20985188) is 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile is COc1cc(C#N)cc(Cl)c1OCCOc1cc(C)cc(C)c1C.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
The InChIKey is NSWCONJZNCXGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-12-7-13(2)14(3)17(8-12)23-5-6-24-19-16(20)9-15(11-21)10-18(19)22-4/h7-10H,5-6H2,1-4H3.
What are the key properties of 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile?
3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile has a molecular weight of 345.83 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20985188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).