4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile

C16H14ClNO2 — CID 43213511

IUPAC4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(Cl)c(OCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14ClNO2/c1-12-2-7-15(17)16(10-12)20-9-8-19-14-5-3-13(11-18)4-6-14/h2-7,10H,8-9H2,1H3
InChIKeySFPJMPFTNMPMMN-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.98
Rot. Bonds5

About 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile

4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile (PubChem CID 43213511) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
PubChem CID43213511
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(Cl)c(OCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C16H14ClNO2/c1-12-2-7-15(17)16(10-12)20-9-8-19-14-5-3-13(11-18)4-6-14/h2-7,10H,8-9H2,1H3
InChIKeySFPJMPFTNMPMMN-UHFFFAOYSA-N
XLogP3.98
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
1-chloro-2-[2-[2-(4-ethoxyphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2284223
2-[4-[2-(2-chloro-5-methylphenoxy)ethoxy]phenyl]ethanamine
CID 43531012
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
2-(2-chloro-5-methylphenoxy)-N-(4-cyanophenyl)acetamide
CID 7642831
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
2-[2-(2-chloro-5-methylphenoxy)ethoxy]-5-methylaniline
CID 39399728
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
4-[2-(2-methoxy-5-methylanilino)ethoxy]benzonitrile
CID 51248463
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile (CID 43213511) is 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile is Cc1ccc(Cl)c(OCCOc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile?
The InChIKey is SFPJMPFTNMPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-12-2-7-15(17)16(10-12)20-9-8-19-14-5-3-13(11-18)4-6-14/h2-7,10H,8-9H2,1H3.
What are the key properties of 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile?
4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 43213511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).