2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate

C16H21ClO3 — CID 139707380

IUPAC2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate
SMILESCC(C)COC(=O)Cc1ccccc1C(=O)CCCCl
InChIInChI=1S/C16H21ClO3/c1-12(2)11-20-16(19)10-13-6-3-4-7-14(13)15(18)8-5-9-17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyTZPUVZDQYXRMFO-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.63
Rot. Bonds8

About 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate

2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate (PubChem CID 139707380) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate
PubChem CID139707380
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate
SMILESCC(C)COC(=O)Cc1ccccc1C(=O)CCCCl
InChIInChI=1S/C16H21ClO3/c1-12(2)11-20-16(19)10-13-6-3-4-7-14(13)15(18)8-5-9-17/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyTZPUVZDQYXRMFO-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]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-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate?
The IUPAC name of 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate (CID 139707380) is 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate?
The canonical SMILES for 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate is CC(C)COC(=O)Cc1ccccc1C(=O)CCCCl.
What is the InChIKey of 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate?
The InChIKey is TZPUVZDQYXRMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-12(2)11-20-16(19)10-13-6-3-4-7-14(13)15(18)8-5-9-17/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate?
2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate has a molecular weight of 296.79 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate is sourced from PubChem (CID 139707380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).