propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate

C17H23BrO2 — CID 22896654

IUPACpropan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
SMILESCC(C)OC(=O)C(c1ccc(CBr)cc1)C1CCCC1
InChIInChI=1S/C17H23BrO2/c1-12(2)20-17(19)16(14-5-3-4-6-14)15-9-7-13(11-18)8-10-15/h7-10,12,14,16H,3-6,11H2,1-2H3
InChIKeyDTADQDPSSNSBDG-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.81
Rot. Bonds5

About propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate

propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate (PubChem CID 22896654) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
PubChem CID22896654
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Namepropan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate
SMILESCC(C)OC(=O)C(c1ccc(CBr)cc1)C1CCCC1
InChIInChI=1S/C17H23BrO2/c1-12(2)20-17(19)16(14-5-3-4-6-14)15-9-7-13(11-18)8-10-15/h7-10,12,14,16H,3-6,11H2,1-2H3
InChIKeyDTADQDPSSNSBDG-UHFFFAOYSA-N
XLogP4.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate 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 propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
The IUPAC name of propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate (CID 22896654) is propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate.
What is the SMILES notation for propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
The canonical SMILES for propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate is CC(C)OC(=O)C(c1ccc(CBr)cc1)C1CCCC1.
What is the InChIKey of propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
The InChIKey is DTADQDPSSNSBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-12(2)20-17(19)16(14-5-3-4-6-14)15-9-7-13(11-18)8-10-15/h7-10,12,14,16H,3-6,11H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate?
propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate has a molecular weight of 339.27 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(bromomethyl)phenyl]-2-cyclopentylacetate is sourced from PubChem (CID 22896654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).