ethyl 5-[3-(chloromethyl)phenyl]pentanoate

C14H19ClO2 — CID 129315336

IUPACethyl 5-[3-(chloromethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1cccc(CCl)c1
InChIInChI=1S/C14H19ClO2/c1-2-17-14(16)9-4-3-6-12-7-5-8-13(10-12)11-15/h5,7-8,10H,2-4,6,9,11H2,1H3
InChIKeyRSKJMCVJNWZONK-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.70
Rot. Bonds7

About ethyl 5-[3-(chloromethyl)phenyl]pentanoate

ethyl 5-[3-(chloromethyl)phenyl]pentanoate (PubChem CID 129315336) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is ethyl 5-[3-(chloromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-(chloromethyl)phenyl]pentanoate
PubChem CID129315336
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Nameethyl 5-[3-(chloromethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1cccc(CCl)c1
InChIInChI=1S/C14H19ClO2/c1-2-17-14(16)9-4-3-6-12-7-5-8-13(10-12)11-15/h5,7-8,10H,2-4,6,9,11H2,1H3
InChIKeyRSKJMCVJNWZONK-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 5-[3-(2-amino-2-oxoethyl)phenyl]pentanoate
CID 170976296
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 4-[3-(methoxymethoxy)phenyl]butanoate
CID 23074340
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(chloromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[3-(chloromethyl)phenyl]pentanoate (CID 129315336) is ethyl 5-[3-(chloromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[3-(chloromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[3-(chloromethyl)phenyl]pentanoate is CCOC(=O)CCCCc1cccc(CCl)c1.
What is the InChIKey of ethyl 5-[3-(chloromethyl)phenyl]pentanoate?
The InChIKey is RSKJMCVJNWZONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-2-17-14(16)9-4-3-6-12-7-5-8-13(10-12)11-15/h5,7-8,10H,2-4,6,9,11H2,1H3.
What are the key properties of ethyl 5-[3-(chloromethyl)phenyl]pentanoate?
ethyl 5-[3-(chloromethyl)phenyl]pentanoate has a molecular weight of 254.76 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(chloromethyl)phenyl]pentanoate is sourced from PubChem (CID 129315336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).