ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate

C20H29BrO5 — CID 139635880

IUPACethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
SMILESCCCc1c(OCCCBr)ccc(C(C)=O)c1OCCCC(=O)OCC
InChIInChI=1S/C20H29BrO5/c1-4-8-17-18(25-14-7-12-21)11-10-16(15(3)22)20(17)26-13-6-9-19(23)24-5-2/h10-11H,4-9,12-14H2,1-3H3
InChIKeyBJZCFUASEFSJSW-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.73
Rot. Bonds13

About ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate

ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate (PubChem CID 139635880) has the molecular formula C20H29BrO5 and a molecular weight of 429.35 g/mol. Its IUPAC name is ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
PubChem CID139635880
Molecular FormulaC20H29BrO5
Molecular Weight429.35 g/mol
Exact Mass428.12
IUPAC Nameethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate
SMILESCCCc1c(OCCCBr)ccc(C(C)=O)c1OCCCC(=O)OCC
InChIInChI=1S/C20H29BrO5/c1-4-8-17-18(25-14-7-12-21)11-10-16(15(3)22)20(17)26-13-6-9-19(23)24-5-2/h10-11H,4-9,12-14H2,1-3H3
InChIKeyBJZCFUASEFSJSW-UHFFFAOYSA-N
XLogP4.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
4-[4-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoic acid
CID 21286995
ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate
CID 14330003
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
CID 15712393
ethyl 4-[6-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfinyl]-2-propylphenoxy]butanoate
CID 15712407
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
CID 14330011
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate?
The IUPAC name of ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate (CID 139635880) is ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate.
What is the SMILES notation for ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate?
The canonical SMILES for ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate is CCCc1c(OCCCBr)ccc(C(C)=O)c1OCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate?
The InChIKey is BJZCFUASEFSJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO5/c1-4-8-17-18(25-14-7-12-21)11-10-16(15(3)22)20(17)26-13-6-9-19(23)24-5-2/h10-11H,4-9,12-14H2,1-3H3.
What are the key properties of ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate?
ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate has a molecular weight of 429.35 g/mol, XLogP of 4.73, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-acetyl-3-(3-bromopropoxy)-2-propylphenoxy]butanoate is sourced from PubChem (CID 139635880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).