ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate

C20H29BrO5 — CID 14330003

IUPACethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate
SMILESCCCc1c(OCC(=O)OCC)ccc(C(C)=O)c1OCCCCCBr
InChIInChI=1S/C20H29BrO5/c1-4-9-17-18(26-14-19(23)24-5-2)11-10-16(15(3)22)20(17)25-13-8-6-7-12-21/h10-11H,4-9,12-14H2,1-3H3
InChIKeyNVFIIATWIHLBPJ-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.73
Rot. Bonds13

About ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate

ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate (PubChem CID 14330003) has the molecular formula C20H29BrO5 and a molecular weight of 429.35 g/mol. Its IUPAC name is ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate
PubChem CID14330003
Molecular FormulaC20H29BrO5
Molecular Weight429.35 g/mol
Exact Mass428.12
IUPAC Nameethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate
SMILESCCCc1c(OCC(=O)OCC)ccc(C(C)=O)c1OCCCCCBr
InChIInChI=1S/C20H29BrO5/c1-4-9-17-18(26-14-19(23)24-5-2)11-10-16(15(3)22)20(17)25-13-8-6-7-12-21/h10-11H,4-9,12-14H2,1-3H3
InChIKeyNVFIIATWIHLBPJ-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-(3-bromopropoxy)-2-propylphenoxy]butanoate
CID 139635880
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 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
methyl 6-[4-acetyl-3-[2-(2-methylsulfonyloxyethoxy)ethoxy]-2-propylphenoxy]hexanoate
CID 14330011
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[1-(4-bromobutoxy)naphthalen-2-yl]ethanone
CID 43475231
1-[2-(4-bromobutoxy)-5-methylphenyl]ethanone
CID 43504846
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate (CID 14330003) is ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate is CCCc1c(OCC(=O)OCC)ccc(C(C)=O)c1OCCCCCBr.
What is the InChIKey of ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate?
The InChIKey is NVFIIATWIHLBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO5/c1-4-9-17-18(26-14-19(23)24-5-2)11-10-16(15(3)22)20(17)25-13-8-6-7-12-21/h10-11H,4-9,12-14H2,1-3H3.
What are the key properties of ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate?
ethyl 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate 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 2-[4-acetyl-3-(5-bromopentoxy)-2-propylphenoxy]acetate is sourced from PubChem (CID 14330003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).