butyl 2-(4-chlorophenyl)propanoate

C13H17ClO2 — CID 134988142

IUPACbutyl 2-(4-chlorophenyl)propanoate
SMILESCCCCOC(=O)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-4-9-16-13(15)10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyANCNHMHBZIHZLD-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.79
Rot. Bonds5

About butyl 2-(4-chlorophenyl)propanoate

butyl 2-(4-chlorophenyl)propanoate (PubChem CID 134988142) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is butyl 2-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namebutyl 2-(4-chlorophenyl)propanoate
PubChem CID134988142
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Namebutyl 2-(4-chlorophenyl)propanoate
SMILESCCCCOC(=O)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-3-4-9-16-13(15)10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3
InChIKeyANCNHMHBZIHZLD-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(4-chlorophenyl)propanoate?
The IUPAC name of butyl 2-(4-chlorophenyl)propanoate (CID 134988142) is butyl 2-(4-chlorophenyl)propanoate.
What is the SMILES notation for butyl 2-(4-chlorophenyl)propanoate?
The canonical SMILES for butyl 2-(4-chlorophenyl)propanoate is CCCCOC(=O)C(C)c1ccc(Cl)cc1.
What is the InChIKey of butyl 2-(4-chlorophenyl)propanoate?
The InChIKey is ANCNHMHBZIHZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-3-4-9-16-13(15)10(2)11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of butyl 2-(4-chlorophenyl)propanoate?
butyl 2-(4-chlorophenyl)propanoate has a molecular weight of 240.73 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-chlorophenyl)propanoate is sourced from PubChem (CID 134988142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).