[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate

C16H14Cl2O4 — CID 122645571

IUPAC[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Cl)c1COc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H14Cl2O4/c1-10-6-7-11(8-14(10)18)21-9-12-13(17)4-3-5-15(12)22-16(19)20-2/h3-8H,9H2,1-2H3
InChIKeyDQHJUAHLYYKNGD-UHFFFAOYSA-N
MW341.19 g/mol
LogP5.03
Rot. Bonds4

About [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate

[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate (PubChem CID 122645571) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.19 g/mol. Its IUPAC name is [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
PubChem CID122645571
Molecular FormulaC16H14Cl2O4
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Name[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(Cl)c1COc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H14Cl2O4/c1-10-6-7-11(8-14(10)18)21-9-12-13(17)4-3-5-15(12)22-16(19)20-2/h3-8H,9H2,1-2H3
InChIKeyDQHJUAHLYYKNGD-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-[(3-chloro-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645574
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[2-[(3,4-dimethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122645669
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-ethoxyphenyl] methyl carbonate
CID 122645628
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484
1,3-dichloro-2-[(3,4-dimethylphenoxy)methyl]benzene
CID 925878
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl] methyl carbonate
CID 122645645
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969
[2-[[5-chloro-4-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(sulfanylmethyl)phenyl] methyl carbonate
CID 122645653
[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645598

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The IUPAC name of [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate (CID 122645571) is [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate.
What is the SMILES notation for [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The canonical SMILES for [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate is COC(=O)Oc1cccc(Cl)c1COc1ccc(C)c(Cl)c1.
What is the InChIKey of [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
The InChIKey is DQHJUAHLYYKNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c1-10-6-7-11(8-14(10)18)21-9-12-13(17)4-3-5-15(12)22-16(19)20-2/h3-8H,9H2,1-2H3.
What are the key properties of [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate?
[3-chloro-2-[(3-chloro-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 [3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate is sourced from PubChem (CID 122645571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).