[2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate

C16H14Cl2O4 — CID 122645598

IUPAC[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCC1=CC(=C(C=C1Cl)OCC2=CC=CC=C2OC(=O)OC)Cl
InChIInChI=1S/C16H14Cl2O4/c1-10-7-13(18)15(8-12(10)17)21-9-11-5-3-4-6-14(11)22-16(19)20-2/h3-8H,9H2,1-2H3
InChIKeyZLCFRKYSJYDFGW-UHFFFAOYSA-N
MW341.20 g/mol
LogP5.20
Rot. Bonds6

About [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate

[2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122645598) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.20 g/mol. Its IUPAC name is [2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
PubChem CID122645598
Molecular FormulaC16H14Cl2O4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCC1=CC(=C(C=C1Cl)OCC2=CC=CC=C2OC(=O)OC)Cl
InChIInChI=1S/C16H14Cl2O4/c1-10-7-13(18)15(8-12(10)17)21-9-11-5-3-4-6-14(11)22-16(19)20-2/h3-8H,9H2,1-2H3
InChIKeyZLCFRKYSJYDFGW-UHFFFAOYSA-N
XLogP5.20
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity366

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.20
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate (CID 122645598) is [2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate is CC1=CC(=C(C=C1Cl)OCC2=CC=CC=C2OC(=O)OC)Cl.
What is the InChIKey of [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is ZLCFRKYSJYDFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c1-10-7-13(18)15(8-12(10)17)21-9-11-5-3-4-6-14(11)22-16(19)20-2/h3-8H,9H2,1-2H3.
What are the key properties of [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
[2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate has a molecular weight of 341.20 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-Dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122645598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).