2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile

C15H10Cl3NO2 — CID 106788537

IUPAC2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
SMILESCOc1cc(COc2cc(Cl)c(Cl)cc2Cl)ccc1C#N
InChIInChI=1S/C15H10Cl3NO2/c1-20-14-4-9(2-3-10(14)7-19)8-21-15-6-12(17)11(16)5-13(15)18/h2-6H,8H2,1H3
InChIKeyXGCWYDRPHFEGPC-UHFFFAOYSA-N
MW342.61 g/mol
LogP5.11
Rot. Bonds4

About 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile

2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile (PubChem CID 106788537) has the molecular formula C15H10Cl3NO2 and a molecular weight of 342.61 g/mol. Its IUPAC name is 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
PubChem CID106788537
Molecular FormulaC15H10Cl3NO2
Molecular Weight342.61 g/mol
Exact Mass340.98
IUPAC Name2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
SMILESCOc1cc(COc2cc(Cl)c(Cl)cc2Cl)ccc1C#N
InChIInChI=1S/C15H10Cl3NO2/c1-20-14-4-9(2-3-10(14)7-19)8-21-15-6-12(17)11(16)5-13(15)18/h2-6H,8H2,1H3
InChIKeyXGCWYDRPHFEGPC-UHFFFAOYSA-N
XLogP5.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 106792266
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
2-[(3,4-dichlorophenyl)methoxy]-4-methoxybenzonitrile
CID 22683873
4-[(2-fluoro-5-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 106788631
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
4-[(2-amino-6-chlorophenoxy)methyl]-2-methoxybenzonitrile
CID 107715917
4-[(2-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788489
4-[(5-bromo-2-methylphenoxy)methyl]-2-methoxybenzonitrile
CID 107283816
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile (CID 106788537) is 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile is COc1cc(COc2cc(Cl)c(Cl)cc2Cl)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile?
The InChIKey is XGCWYDRPHFEGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3NO2/c1-20-14-4-9(2-3-10(14)7-19)8-21-15-6-12(17)11(16)5-13(15)18/h2-6H,8H2,1H3.
What are the key properties of 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile?
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile has a molecular weight of 342.61 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile is sourced from PubChem (CID 106788537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).