ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate

C15H21BrO4 — CID 69248089

IUPACethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCCCBr)cc1O
InChIInChI=1S/C15H21BrO4/c1-2-19-15(18)8-6-12-5-7-13(11-14(12)17)20-10-4-3-9-16/h5,7,11,17H,2-4,6,8-10H2,1H3
InChIKeyQNLCFDRSRRYSTR-UHFFFAOYSA-N
MW345.23 g/mol
LogP3.44
Rot. Bonds9

About ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate

ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate (PubChem CID 69248089) has the molecular formula C15H21BrO4 and a molecular weight of 345.23 g/mol. Its IUPAC name is ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
PubChem CID69248089
Molecular FormulaC15H21BrO4
Molecular Weight345.23 g/mol
Exact Mass344.06
IUPAC Nameethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCCCBr)cc1O
InChIInChI=1S/C15H21BrO4/c1-2-19-15(18)8-6-12-5-7-13(11-14(12)17)20-10-4-3-9-16/h5,7,11,17H,2-4,6,8-10H2,1H3
InChIKeyQNLCFDRSRRYSTR-UHFFFAOYSA-N
XLogP3.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[5-(5-ethoxy-5-oxopentoxy)-2-hydroxyphenyl]propanoic acid
CID 19921943
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
CID 164576670
ethyl 4-(4-formyl-3-hydroxyphenoxy)butanoate
CID 19603738
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
ethyl 4-(3-hydroxy-4-methanehydrazonoylphenoxy)butanoate
CID 168529079
ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123239320
3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]propanoic acid
CID 67735917
ethyl 5-[3-(3-ethoxy-3-oxopropyl)-4-hydroxyphenyl]-5-oxopentanoate
CID 54397227
ethyl 6-[3-hydroxy-4-(4-phenylbenzenecarbothioyl)phenoxy]hexanoate
CID 135979317
2-ethyl-5-(4-methoxybutoxy)phenol
CID 135193551
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate?
The IUPAC name of ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate (CID 69248089) is ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate is CCOC(=O)CCc1ccc(OCCCCBr)cc1O.
What is the InChIKey of ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate?
The InChIKey is QNLCFDRSRRYSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO4/c1-2-19-15(18)8-6-12-5-7-13(11-14(12)17)20-10-4-3-9-16/h5,7,11,17H,2-4,6,8-10H2,1H3.
What are the key properties of ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate?
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate has a molecular weight of 345.23 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate is sourced from PubChem (CID 69248089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).