ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate

C12H15ClO3 — CID 103440139

IUPACethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(O)cc1
InChIInChI=1S/C12H15ClO3/c1-2-16-12(15)8-7-11(13)9-3-5-10(14)6-4-9/h3-6,11,14H,2,7-8H2,1H3
InChIKeyXIPGFTOJWYGIND-UHFFFAOYSA-N
MW242.70 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate (PubChem CID 103440139) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
PubChem CID103440139
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Nameethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(O)cc1
InChIInChI=1S/C12H15ClO3/c1-2-16-12(15)8-7-11(13)9-3-5-10(14)6-4-9/h3-6,11,14H,2,7-8H2,1H3
InChIKeyXIPGFTOJWYGIND-UHFFFAOYSA-N
XLogP3.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
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-(methoxymethyl)phenyl]butanoate
CID 103440076
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 4-(3-bromophenyl)-4-chlorobutanoate
CID 103440052
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944
ethyl 4-chloro-4-(3-methoxyphenyl)butanoate
CID 82366901
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl (3S)-3-(4-hydroxyphenyl)-3-methoxypropanoate
CID 129379354
ethyl 4-[1-(4-hydroxyphenyl)propylamino]butanoate
CID 64580660

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate (CID 103440139) is ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate is CCOC(=O)CCC(Cl)c1ccc(O)cc1.
What is the InChIKey of ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate?
The InChIKey is XIPGFTOJWYGIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-16-12(15)8-7-11(13)9-3-5-10(14)6-4-9/h3-6,11,14H,2,7-8H2,1H3.
What are the key properties of ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate?
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate has a molecular weight of 242.70 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate is sourced from PubChem (CID 103440139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).