4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde

C15H11Cl3O3 — CID 590778

IUPAC4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3O3/c1-20-14-3-2-9(7-19)4-10(14)8-21-15-12(17)5-11(16)6-13(15)18/h2-7H,8H2,1H3
InChIKeyOUOCMYLFNSTZGI-UHFFFAOYSA-N
MW345.61 g/mol
LogP5.05
Rot. Bonds5

About 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde

4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde (PubChem CID 590778) has the molecular formula C15H11Cl3O3 and a molecular weight of 345.61 g/mol. Its IUPAC name is 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde
PubChem CID590778
Molecular FormulaC15H11Cl3O3
Molecular Weight345.61 g/mol
Exact Mass343.98
IUPAC Name4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde
SMILESCOc1ccc(C=O)cc1COc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3O3/c1-20-14-3-2-9(7-19)4-10(14)8-21-15-12(17)5-11(16)6-13(15)18/h2-7H,8H2,1H3
InChIKeyOUOCMYLFNSTZGI-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde?
The IUPAC name of 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde (CID 590778) is 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde is COc1ccc(C=O)cc1COc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde?
The InChIKey is OUOCMYLFNSTZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3O3/c1-20-14-3-2-9(7-19)4-10(14)8-21-15-12(17)5-11(16)6-13(15)18/h2-7H,8H2,1H3.
What are the key properties of 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde?
4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde has a molecular weight of 345.61 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]benzaldehyde is sourced from PubChem (CID 590778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).