methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate

C18H17BrO4 — CID 19385678

IUPACmethyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1ccc(CBr)cc1C(C)=O)c1ccccc1
InChIInChI=1S/C18H17BrO4/c1-12(20)15-10-13(11-19)8-9-16(15)23-17(18(21)22-2)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3
InChIKeyBVZGGDVINURGBA-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.08
Rot. Bonds6

About methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate

methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate (PubChem CID 19385678) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate
PubChem CID19385678
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Namemethyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1ccc(CBr)cc1C(C)=O)c1ccccc1
InChIInChI=1S/C18H17BrO4/c1-12(20)15-10-13(11-19)8-9-16(15)23-17(18(21)22-2)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3
InChIKeyBVZGGDVINURGBA-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate
CID 19385677
methyl 2-(2-acetyl-4-bromo-3-methylphenoxy)-2-phenylacetate
CID 67792021
methyl 2-[5-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]-2-phenylacetate
CID 170893073
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
methyl 2-(2-formylphenoxy)-2-phenylacetate
CID 87797080
1-(5-benzyl-2-methoxyphenyl)ethanone
CID 10681517
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
(2-methoxy-2-oxo-1-phenylethyl) 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 43023156
methyl (2R)-5-bromo-2-[(R)-hydroxy(phenyl)methyl]pentanoate
CID 177493381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate (CID 19385678) is methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate is COC(=O)C(Oc1ccc(CBr)cc1C(C)=O)c1ccccc1.
What is the InChIKey of methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate?
The InChIKey is BVZGGDVINURGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-12(20)15-10-13(11-19)8-9-16(15)23-17(18(21)22-2)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3.
What are the key properties of methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate?
methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate has a molecular weight of 377.23 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate is sourced from PubChem (CID 19385678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).