(2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate

C16H14ClFO3 — CID 78791173

IUPAC(2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C16H14ClFO3/c1-16(2,21-12-9-7-11(18)8-10-12)15(19)20-14-6-4-3-5-13(14)17/h3-10H,1-2H3
InChIKeyBDRYMMVSNMIDQT-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.24
Rot. Bonds4

About (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate

(2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate (PubChem CID 78791173) has the molecular formula C16H14ClFO3 and a molecular weight of 308.74 g/mol. Its IUPAC name is (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate
PubChem CID78791173
Molecular FormulaC16H14ClFO3
Molecular Weight308.74 g/mol
Exact Mass308.06
IUPAC Name(2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(F)cc1)C(=O)Oc1ccccc1Cl
InChIInChI=1S/C16H14ClFO3/c1-16(2,21-12-9-7-11(18)8-10-12)15(19)20-14-6-4-3-5-13(14)17/h3-10H,1-2H3
InChIKeyBDRYMMVSNMIDQT-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate 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-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate?
The IUPAC name of (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate (CID 78791173) is (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate.
What is the SMILES notation for (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate?
The canonical SMILES for (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(F)cc1)C(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate?
The InChIKey is BDRYMMVSNMIDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO3/c1-16(2,21-12-9-7-11(18)8-10-12)15(19)20-14-6-4-3-5-13(14)17/h3-10H,1-2H3.
What are the key properties of (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate?
(2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate has a molecular weight of 308.74 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-(4-fluorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 78791173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).