[2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C20H21ClO4 — CID 23935110

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCC1=CC(=C(C=C1)C(C)C)OCC(=O)OCC(=O)C2=CC(=CC=C2)Cl
InChIInChI=1S/C20H21ClO4/c1-13(2)17-8-7-14(3)9-19(17)24-12-20(23)25-11-18(22)15-5-4-6-16(21)10-15/h4-10,13H,11-12H2,1-3H3
InChIKeyCGAHERFQEKYXMA-UHFFFAOYSA-N
MW360.80 g/mol
LogP5.30
Rot. Bonds8

About [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 23935110) has the molecular formula C20H21ClO4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID23935110
Molecular FormulaC20H21ClO4
Molecular Weight360.80 g/mol
Exact Mass360.11
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCC1=CC(=C(C=C1)C(C)C)OCC(=O)OCC(=O)C2=CC(=CC=C2)Cl
InChIInChI=1S/C20H21ClO4/c1-13(2)17-8-7-14(3)9-19(17)24-12-20(23)25-11-18(22)15-5-4-6-16(21)10-15/h4-10,13H,11-12H2,1-3H3
InChIKeyCGAHERFQEKYXMA-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity451

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.80
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate 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-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 23935110) is [2-(3-chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is CC1=CC(=C(C=C1)C(C)C)OCC(=O)OCC(=O)C2=CC(=CC=C2)Cl.
What is the InChIKey of [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is CGAHERFQEKYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-13(2)17-8-7-14(3)9-19(17)24-12-20(23)25-11-18(22)15-5-4-6-16(21)10-15/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 360.80 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-Chlorophenyl)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 23935110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).