[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate

C16H13ClF2O4 — CID 122645484

IUPAC[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(F)c1COc1cc(F)c(C)cc1Cl
InChIInChI=1S/C16H13ClF2O4/c1-9-6-11(17)15(7-13(9)19)22-8-10-12(18)4-3-5-14(10)23-16(20)21-2/h3-7H,8H2,1-2H3
InChIKeyJRTPGGPKWYTDAK-UHFFFAOYSA-N
MW342.73 g/mol
LogP4.65
Rot. Bonds4

About [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate

[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate (PubChem CID 122645484) has the molecular formula C16H13ClF2O4 and a molecular weight of 342.73 g/mol. Its IUPAC name is [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
PubChem CID122645484
Molecular FormulaC16H13ClF2O4
Molecular Weight342.73 g/mol
Exact Mass342.05
IUPAC Name[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
SMILESCOC(=O)Oc1cccc(F)c1COc1cc(F)c(C)cc1Cl
InChIInChI=1S/C16H13ClF2O4/c1-9-6-11(17)15(7-13(9)19)22-8-10-12(18)4-3-5-14(10)23-16(20)21-2/h3-7H,8H2,1-2H3
InChIKeyJRTPGGPKWYTDAK-UHFFFAOYSA-N
XLogP4.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.73
LogP ≤ 54.65
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-[(2,5-dichloro-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645988
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] propanoate
CID 122645889
[2-[(2-bromo-5-fluoro-4-methylphenoxy)methyl]-3-ethylphenyl] methyl carbonate
CID 122645516
[2-[(2-cyclopropyl-5-fluoro-4-methylphenoxy)methyl]-3-methylphenyl] methyl carbonate
CID 122645562
[2-[(2,5-dichloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645598
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645682
[3-chloro-2-[(3-chloro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645571
[3-chloro-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122649377
[3-chloro-2-[(4-ethyl-3-fluorophenoxy)methyl]phenyl] methyl carbonate
CID 122626609
[3-ethoxy-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl] methyl carbonate
CID 122645469
[2-[(5-chloro-4-ethyl-2-methylphenoxy)methyl]-3-methylsulfanylphenyl] methyl carbonate
CID 122649969

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The IUPAC name of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate (CID 122645484) is [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate.
What is the SMILES notation for [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The canonical SMILES for [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate is COC(=O)Oc1cccc(F)c1COc1cc(F)c(C)cc1Cl.
What is the InChIKey of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The InChIKey is JRTPGGPKWYTDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O4/c1-9-6-11(17)15(7-13(9)19)22-8-10-12(18)4-3-5-14(10)23-16(20)21-2/h3-7H,8H2,1-2H3.
What are the key properties of [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate has a molecular weight of 342.73 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate is sourced from PubChem (CID 122645484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).