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

C16H14Cl2O4 — CID 122645598

IUPAC[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1COc1cc(Cl)c(C)cc1Cl
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
MW341.19 g/mol
LogP5.03
Rot. Bonds4

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 341.19 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 Weight341.19 g/mol
Exact Mass340.03
IUPAC Name[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccccc1COc1cc(Cl)c(C)cc1Cl
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
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.19
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-chloro-2-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645579
[2-[(5-chloro-2,4-diethylphenoxy)methyl]phenyl] methyl carbonate
CID 122649872
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[2-[(2-cyclopropyl-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645757
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645653
(2-ethylphenyl) methyl carbonate
CID 67179071
[2-[(4-ethyl-2-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626621
[3-bromo-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[3-chloro-2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-iodophenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 160898844
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
CID 122645645
[2-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352

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 COC(=O)Oc1ccccc1COc1cc(Cl)c(C)cc1Cl.
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 341.19 g/mol, XLogP of 5.03, 4 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).