ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate

C13H16ClFO3 — CID 82366944

IUPACethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H16ClFO3/c1-3-18-13(16)7-5-10(14)9-4-6-12(17-2)11(15)8-9/h4,6,8,10H,3,5,7H2,1-2H3
InChIKeyJUOCNEUFJRUPTF-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.46
Rot. Bonds6

About ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate

ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate (PubChem CID 82366944) has the molecular formula C13H16ClFO3 and a molecular weight of 274.72 g/mol. Its IUPAC name is ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
PubChem CID82366944
Molecular FormulaC13H16ClFO3
Molecular Weight274.72 g/mol
Exact Mass274.08
IUPAC Nameethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H16ClFO3/c1-3-18-13(16)7-5-10(14)9-4-6-12(17-2)11(15)8-9/h4,6,8,10H,3,5,7H2,1-2H3
InChIKeyJUOCNEUFJRUPTF-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 5-amino-5-(3-fluoro-4-methoxyphenyl)-3-methylpentanoate
CID 62941655
ethyl 4-chloro-4-[4-(methoxymethyl)phenyl]butanoate
CID 103440076
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521
ethyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(3-fluoro-4-methoxyphenyl)propanoate
CID 10950163
6-amino-6-(3-fluoro-4-methoxyphenyl)hexanamide
CID 60860844
ethyl 5-amino-5-(3-chloro-4-methoxyphenyl)pentanoate
CID 54927618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate (CID 82366944) is ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate is CCOC(=O)CCC(Cl)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate?
The InChIKey is JUOCNEUFJRUPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFO3/c1-3-18-13(16)7-5-10(14)9-4-6-12(17-2)11(15)8-9/h4,6,8,10H,3,5,7H2,1-2H3.
What are the key properties of ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate?
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate has a molecular weight of 274.72 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate is sourced from PubChem (CID 82366944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).