[2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate

C20H20ClF3O4 — CID 122626623

IUPAC[2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
SMILESCCc1cc(CC)c(OCc2c(OC(=O)OC)cccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C20H20ClF3O4/c1-4-12-9-13(5-2)18(10-16(12)21)27-11-14-15(20(22,23)24)7-6-8-17(14)28-19(25)26-3/h6-10H,4-5,11H2,1-3H3
InChIKeyRKXGNAITWWMGHD-UHFFFAOYSA-N
MW416.82 g/mol
LogP6.21
Rot. Bonds6

About [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate

[2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate (PubChem CID 122626623) has the molecular formula C20H20ClF3O4 and a molecular weight of 416.82 g/mol. Its IUPAC name is [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
PubChem CID122626623
Molecular FormulaC20H20ClF3O4
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name[2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate
SMILESCCc1cc(CC)c(OCc2c(OC(=O)OC)cccc2C(F)(F)F)cc1Cl
InChIInChI=1S/C20H20ClF3O4/c1-4-12-9-13(5-2)18(10-16(12)21)27-11-14-15(20(22,23)24)7-6-8-17(14)28-19(25)26-3/h6-10H,4-5,11H2,1-3H3
InChIKeyRKXGNAITWWMGHD-UHFFFAOYSA-N
XLogP6.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.82
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
The IUPAC name of [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate (CID 122626623) is [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate.
What is the SMILES notation for [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
The canonical SMILES for [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate is CCc1cc(CC)c(OCc2c(OC(=O)OC)cccc2C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
The InChIKey is RKXGNAITWWMGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3O4/c1-4-12-9-13(5-2)18(10-16(12)21)27-11-14-15(20(22,23)24)7-6-8-17(14)28-19(25)26-3/h6-10H,4-5,11H2,1-3H3.
What are the key properties of [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate?
[2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate has a molecular weight of 416.82 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chloro-2,4-diethylphenoxy)methyl]-3-(trifluoromethyl)phenyl] methyl carbonate is sourced from PubChem (CID 122626623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).