2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate

C24H31Br3CuO8 — CID 160593077

IUPAC2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate
SMILESBr[Cu]Br.CCOC(C)=O.COc1cc(OC)cc(C(=O)CBr)c1.COc1cc(OC)cc(C(C)=O)c1
InChIInChI=1S/C10H11BrO3.C10H12O3.C4H8O2.2BrH.Cu/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2;1-7(11)8-4-9(12-2)6-10(5-8)13-3;1-3-6-4(2)5;;;/h3-5H,6H2,1-2H3;4-6H,1-3H3;3H2,1-2H3;2*1H;/q;;;;;+2/p-2
InChIKeyRDGWYAQTTPRZMD-UHFFFAOYSA-L
MW750.76 g/mol
LogP6.45
Rot. Bonds8

About 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate

2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate (PubChem CID 160593077) has the molecular formula C24H31Br3CuO8 and a molecular weight of 750.76 g/mol. Its IUPAC name is 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate.

Molecular Properties

Compound Name2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate
PubChem CID160593077
Molecular FormulaC24H31Br3CuO8
Molecular Weight750.76 g/mol
Exact Mass746.89
IUPAC Name2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate
SMILESBr[Cu]Br.CCOC(C)=O.COc1cc(OC)cc(C(=O)CBr)c1.COc1cc(OC)cc(C(C)=O)c1
InChIInChI=1S/C10H11BrO3.C10H12O3.C4H8O2.2BrH.Cu/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2;1-7(11)8-4-9(12-2)6-10(5-8)13-3;1-3-6-4(2)5;;;/h3-5H,6H2,1-2H3;4-6H,1-3H3;3H2,1-2H3;2*1H;/q;;;;;+2/p-2
InChIKeyRDGWYAQTTPRZMD-UHFFFAOYSA-L
XLogP6.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
CID 101354731
ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
CID 145053959
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
2-amino-1-(3-bromo-5-methoxyphenyl)ethanone
CID 83720839
ethyl acetate;4-methoxybenzoic acid
CID 158342660
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
3-bromo-1-(3-bromo-5-methoxyphenyl)propan-1-one
CID 134658371
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
ethyl 3-[3-[tert-butyl(dimethyl)silyl]oxy-5-methoxyphenyl]-3-oxopropanoate
CID 176630796

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate?
The IUPAC name of 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate (CID 160593077) is 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate.
What is the SMILES notation for 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate?
The canonical SMILES for 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate is Br[Cu]Br.CCOC(C)=O.COc1cc(OC)cc(C(=O)CBr)c1.COc1cc(OC)cc(C(C)=O)c1.
What is the InChIKey of 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate?
The InChIKey is RDGWYAQTTPRZMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H11BrO3.C10H12O3.C4H8O2.2BrH.Cu/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2;1-7(11)8-4-9(12-2)6-10(5-8)13-3;1-3-6-4(2)5;;;/h3-5H,6H2,1-2H3;4-6H,1-3H3;3H2,1-2H3;2*1H;/q;;;;;+2/p-2.
What are the key properties of 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate?
2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate has a molecular weight of 750.76 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate is sourced from PubChem (CID 160593077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).