[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate

C20H23FO4 — CID 122626509

IUPAC[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
SMILESCCc1cc(CC)c(OCc2c(F)cccc2OC(=O)OC)cc1C
InChIInChI=1S/C20H23FO4/c1-5-14-11-15(6-2)19(10-13(14)3)24-12-16-17(21)8-7-9-18(16)25-20(22)23-4/h7-11H,5-6,12H2,1-4H3
InChIKeyQWLQIHHZUQCWKZ-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.98
Rot. Bonds6

About [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate

[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate (PubChem CID 122626509) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate.

Molecular Properties

Compound Name[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
PubChem CID122626509
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
SMILESCCc1cc(CC)c(OCc2c(F)cccc2OC(=O)OC)cc1C
InChIInChI=1S/C20H23FO4/c1-5-14-11-15(6-2)19(10-13(14)3)24-12-16-17(21)8-7-9-18(16)25-20(22)23-4/h7-11H,5-6,12H2,1-4H3
InChIKeyQWLQIHHZUQCWKZ-UHFFFAOYSA-N
XLogP4.98
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] 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-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The IUPAC name of [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate (CID 122626509) is [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate.
What is the SMILES notation for [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The canonical SMILES for [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate is CCc1cc(CC)c(OCc2c(F)cccc2OC(=O)OC)cc1C.
What is the InChIKey of [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
The InChIKey is QWLQIHHZUQCWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4/c1-5-14-11-15(6-2)19(10-13(14)3)24-12-16-17(21)8-7-9-18(16)25-20(22)23-4/h7-11H,5-6,12H2,1-4H3.
What are the key properties of [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate?
[2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate has a molecular weight of 346.40 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-diethyl-5-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate is sourced from PubChem (CID 122626509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).