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

C17H16ClNO3 — CID 20994282

IUPAC3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OCCOc1cccc(C)c1
InChIInChI=1S/C17H16ClNO3/c1-12-4-3-5-14(8-12)21-6-7-22-17-15(18)9-13(11-19)10-16(17)20-2/h3-5,8-10H,6-7H2,1-2H3
InChIKeyHFNKQXRKMJQMPQ-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.99
Rot. Bonds6

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

3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile (PubChem CID 20994282) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile
PubChem CID20994282
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile
SMILESCOc1cc(C#N)cc(Cl)c1OCCOc1cccc(C)c1
InChIInChI=1S/C17H16ClNO3/c1-12-4-3-5-14(8-12)21-6-7-22-17-15(18)9-13(11-19)10-16(17)20-2/h3-5,8-10H,6-7H2,1-2H3
InChIKeyHFNKQXRKMJQMPQ-UHFFFAOYSA-N
XLogP3.99
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.99
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

2-(2-chloro-4-cyano-6-methoxyphenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9371909
3-chloro-5-methoxy-4-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20985188
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-chloro-5-methoxybenzonitrile
CID 20988824
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
3,5-dichloro-4-(2-methoxyethoxy)benzonitrile
CID 164888287
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
3-chloro-5-methoxy-N-[2-(3-methylphenoxy)ethyl]-4-propoxybenzamide
CID 31326626
4-[2-(2,6-dimethoxyphenoxy)ethoxy]benzonitrile
CID 51142108
3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxybenzonitrile
CID 20987061

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile (CID 20994282) is 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile is COc1cc(C#N)cc(Cl)c1OCCOc1cccc(C)c1.
What is the InChIKey of 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile?
The InChIKey is HFNKQXRKMJQMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-12-4-3-5-14(8-12)21-6-7-22-17-15(18)9-13(11-19)10-16(17)20-2/h3-5,8-10H,6-7H2,1-2H3.
What are the key properties of 3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile?
3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzonitrile has a molecular weight of 317.77 g/mol, XLogP of 3.99, 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-(3-methylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 20994282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).