methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate

C16H13BrCl2O3 — CID 19385677

IUPACmethyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1c(Cl)cc(CBr)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13BrCl2O3/c1-21-16(20)14(11-5-3-2-4-6-11)22-15-12(18)7-10(9-17)8-13(15)19/h2-8,14H,9H2,1H3
InChIKeyNFCYUZMMMSWURE-UHFFFAOYSA-N
MW404.09 g/mol
LogP5.18
Rot. Bonds5

About methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate

methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate (PubChem CID 19385677) has the molecular formula C16H13BrCl2O3 and a molecular weight of 404.09 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate
PubChem CID19385677
Molecular FormulaC16H13BrCl2O3
Molecular Weight404.09 g/mol
Exact Mass401.94
IUPAC Namemethyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate
SMILESCOC(=O)C(Oc1c(Cl)cc(CBr)cc1Cl)c1ccccc1
InChIInChI=1S/C16H13BrCl2O3/c1-21-16(20)14(11-5-3-2-4-6-11)22-15-12(18)7-10(9-17)8-13(15)19/h2-8,14H,9H2,1H3
InChIKeyNFCYUZMMMSWURE-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.09
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-acetyl-4-(bromomethyl)phenoxy]-2-phenylacetate
CID 19385678
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248
(2-methoxy-2-oxo-1-phenylethyl) 2-chlorobenzoate
CID 177426397
1-[[4-(2-methoxy-2-oxo-1-phenylethoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451879
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094
methyl (2S)-2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345390
methyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 4914802
methyl 2-[5-(2-amino-3-hydroxypropyl)-2-methoxyphenoxy]-2-phenylacetate
CID 170893073
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate (CID 19385677) is methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate is COC(=O)C(Oc1c(Cl)cc(CBr)cc1Cl)c1ccccc1.
What is the InChIKey of methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate?
The InChIKey is NFCYUZMMMSWURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrCl2O3/c1-21-16(20)14(11-5-3-2-4-6-11)22-15-12(18)7-10(9-17)8-13(15)19/h2-8,14H,9H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate?
methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate has a molecular weight of 404.09 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)-2,6-dichlorophenoxy]-2-phenylacetate is sourced from PubChem (CID 19385677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).