butyl 3-(4-chlorophenyl)propanoate

C13H17ClO2 — CID 24808099

IUPACbutyl 3-(4-chlorophenyl)propanoate
SMILESCCCCOC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyWPNNTKDTAKBZNO-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.62
Rot. Bonds6

About butyl 3-(4-chlorophenyl)propanoate

butyl 3-(4-chlorophenyl)propanoate (PubChem CID 24808099) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is butyl 3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namebutyl 3-(4-chlorophenyl)propanoate
PubChem CID24808099
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Namebutyl 3-(4-chlorophenyl)propanoate
SMILESCCCCOC(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3
InChIKeyWPNNTKDTAKBZNO-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 3-(4-chlorophenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
butyl 4-(4-aminophenyl)butanoate
CID 89374601
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
butyl-[3-(4-chlorophenyl)propanoyloxy]-oxotin
CID 156662539
butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate
CID 114790068
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-chlorophenyl)propanoate?
The IUPAC name of butyl 3-(4-chlorophenyl)propanoate (CID 24808099) is butyl 3-(4-chlorophenyl)propanoate.
What is the SMILES notation for butyl 3-(4-chlorophenyl)propanoate?
The canonical SMILES for butyl 3-(4-chlorophenyl)propanoate is CCCCOC(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of butyl 3-(4-chlorophenyl)propanoate?
The InChIKey is WPNNTKDTAKBZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-3-10-16-13(15)9-6-11-4-7-12(14)8-5-11/h4-5,7-8H,2-3,6,9-10H2,1H3.
What are the key properties of butyl 3-(4-chlorophenyl)propanoate?
butyl 3-(4-chlorophenyl)propanoate has a molecular weight of 240.73 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 24808099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).