ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate

C20H21BrO5 — CID 174311439

IUPACethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(OCC)(C(=O)c1ccc(OC)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrO5/c1-4-25-19(23)20(26-5-2,15-7-6-8-16(21)13-15)18(22)14-9-11-17(24-3)12-10-14/h6-13H,4-5H2,1-3H3
InChIKeySZKMWANOQBFRPA-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.14
Rot. Bonds8

About ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate

ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate (PubChem CID 174311439) has the molecular formula C20H21BrO5 and a molecular weight of 421.29 g/mol. Its IUPAC name is ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate
PubChem CID174311439
Molecular FormulaC20H21BrO5
Molecular Weight421.29 g/mol
Exact Mass420.06
IUPAC Nameethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)C(OCC)(C(=O)c1ccc(OC)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H21BrO5/c1-4-25-19(23)20(26-5-2,15-7-6-8-16(21)13-15)18(22)14-9-11-17(24-3)12-10-14/h6-13H,4-5H2,1-3H3
InChIKeySZKMWANOQBFRPA-UHFFFAOYSA-N
XLogP4.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
2-(aminomethoxy)-2-methoxy-1-(4-methoxyphenyl)-2-phenylethanone
CID 139805914
ethyl 3,3,3-trifluoro-2-(4-methoxyphenoxy)-2-(trifluoromethyl)propanoate
CID 13384242
ethyl (2R)-2,3-dihydroxy-2-(4-methoxyphenyl)propanoate
CID 121000481
methoxymethyl 3-(4-methoxyphenyl)-2-methyl-3-oxo-2-phenylpropanoate
CID 174505893
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
CID 102053892
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate (CID 174311439) is ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate is CCOC(=O)C(OCC)(C(=O)c1ccc(OC)cc1)c1cccc(Br)c1.
What is the InChIKey of ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is SZKMWANOQBFRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO5/c1-4-25-19(23)20(26-5-2,15-7-6-8-16(21)13-15)18(22)14-9-11-17(24-3)12-10-14/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate?
ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 421.29 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromophenyl)-2-ethoxy-3-(4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 174311439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).