ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate

C13H16Cl2O2 — CID 82366938

IUPACethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1cc(Cl)ccc1C
InChIInChI=1S/C13H16Cl2O2/c1-3-17-13(16)7-6-12(15)11-8-10(14)5-4-9(11)2/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyUSCYSGVYFUUIRO-UHFFFAOYSA-N
MW275.18 g/mol
LogP4.27
Rot. Bonds5

About ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate

ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate (PubChem CID 82366938) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.18 g/mol. Its IUPAC name is ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
PubChem CID82366938
Molecular FormulaC13H16Cl2O2
Molecular Weight275.18 g/mol
Exact Mass274.05
IUPAC Nameethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1cc(Cl)ccc1C
InChIInChI=1S/C13H16Cl2O2/c1-3-17-13(16)7-6-12(15)11-8-10(14)5-4-9(11)2/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyUSCYSGVYFUUIRO-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate 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

ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
3-chloro-3-(5-chloro-2-methylphenyl)propanoic acid
CID 82366837
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate (CID 82366938) is ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate is CCOC(=O)CCC(Cl)c1cc(Cl)ccc1C.
What is the InChIKey of ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate?
The InChIKey is USCYSGVYFUUIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-3-17-13(16)7-6-12(15)11-8-10(14)5-4-9(11)2/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate?
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate has a molecular weight of 275.18 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate is sourced from PubChem (CID 82366938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).