ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate

C14H19ClO3 — CID 82366898

IUPACethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(OCC)cc1
InChIInChI=1S/C14H19ClO3/c1-3-17-12-7-5-11(6-8-12)13(15)9-10-14(16)18-4-2/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyHWQQPGIUYXXNJC-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.71
Rot. Bonds7

About ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate

ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate (PubChem CID 82366898) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
PubChem CID82366898
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Nameethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(OCC)cc1
InChIInChI=1S/C14H19ClO3/c1-3-17-12-7-5-11(6-8-12)13(15)9-10-14(16)18-4-2/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyHWQQPGIUYXXNJC-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.71
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

ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl 4-chloro-4-[4-(methoxymethyl)phenyl]butanoate
CID 103440076
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
4-chloro-4-(4-propoxyphenyl)butanoic acid
CID 103440270
methyl 4-amino-4-(4-ethoxyphenyl)butanoate
CID 60862003
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate (CID 82366898) is ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate is CCOC(=O)CCC(Cl)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate?
The InChIKey is HWQQPGIUYXXNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-3-17-12-7-5-11(6-8-12)13(15)9-10-14(16)18-4-2/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate?
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate has a molecular weight of 270.76 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate is sourced from PubChem (CID 82366898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).