2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone

C22H27BrO8 — CID 160727105

IUPAC2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone
SMILESCOc1cc(O)c(C(=O)CBr)cc1CCO.COc1cc(O)c(C(C)=O)cc1CCO
InChIInChI=1S/C11H13BrO4.C11H14O4/c1-16-11-5-9(14)8(10(15)6-12)4-7(11)2-3-13;1-7(13)9-5-8(3-4-12)11(15-2)6-10(9)14/h4-5,13-14H,2-3,6H2,1H3;5-6,12,14H,3-4H2,1-2H3
InChIKeyRTVVMNCDTINHKL-UHFFFAOYSA-N
MW499.35 g/mol
LogP2.65
Rot. Bonds9

About 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone

2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone (PubChem CID 160727105) has the molecular formula C22H27BrO8 and a molecular weight of 499.35 g/mol. Its IUPAC name is 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone
PubChem CID160727105
Molecular FormulaC22H27BrO8
Molecular Weight499.35 g/mol
Exact Mass498.09
IUPAC Name2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone
SMILESCOc1cc(O)c(C(=O)CBr)cc1CCO.COc1cc(O)c(C(C)=O)cc1CCO
InChIInChI=1S/C11H13BrO4.C11H14O4/c1-16-11-5-9(14)8(10(15)6-12)4-7(11)2-3-13;1-7(13)9-5-8(3-4-12)11(15-2)6-10(9)14/h4-5,13-14H,2-3,6H2,1H3;5-6,12,14H,3-4H2,1-2H3
InChIKeyRTVVMNCDTINHKL-UHFFFAOYSA-N
XLogP2.65
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-5-(2-hydroxyethyl)-2-methoxybenzoate
CID 117325036
2-bromo-1-(2-hydroxy-4,5-dimethylphenyl)ethanone
CID 53441682
4-hydroxy-5-(3-hydroxypropyl)-2-methoxybenzoic acid
CID 117325025
(E)-1-[2-hydroxy-5-(hydroxymethyl)-4-methoxyphenyl]hex-4-en-1-one
CID 11507074
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
1-(4-amino-2-hydroxy-5-methoxyphenyl)ethanone
CID 131302310
N-(5-acetyl-4-hydroxy-2-methoxyphenyl)acetamide
CID 121366040
ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
CID 86044059
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-bromo-1-(4-bromo-2,5-dimethoxyphenyl)ethanone
CID 86014406
2-hydroxy-N-(2-hydroxyethyl)-4,5-dimethoxybenzamide
CID 67742482
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone (CID 160727105) is 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone is COc1cc(O)c(C(=O)CBr)cc1CCO.COc1cc(O)c(C(C)=O)cc1CCO.
What is the InChIKey of 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone?
The InChIKey is RTVVMNCDTINHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4.C11H14O4/c1-16-11-5-9(14)8(10(15)6-12)4-7(11)2-3-13;1-7(13)9-5-8(3-4-12)11(15-2)6-10(9)14/h4-5,13-14H,2-3,6H2,1H3;5-6,12,14H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone?
2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone has a molecular weight of 499.35 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 160727105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).