ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate

C14H17BrO3 — CID 134614855

IUPACethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
SMILESCCOC(=O)Cc1cccc(C(=O)C(C)Br)c1C
InChIInChI=1S/C14H17BrO3/c1-4-18-13(16)8-11-6-5-7-12(9(11)2)14(17)10(3)15/h5-7,10H,4,8H2,1-3H3
InChIKeyDJRRRXXHRHFNES-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.07
Rot. Bonds5

About ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate

ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate (PubChem CID 134614855) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
PubChem CID134614855
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate
SMILESCCOC(=O)Cc1cccc(C(=O)C(C)Br)c1C
InChIInChI=1S/C14H17BrO3/c1-4-18-13(16)8-11-6-5-7-12(9(11)2)14(17)10(3)15/h5-7,10H,4,8H2,1-3H3
InChIKeyDJRRRXXHRHFNES-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.07
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

2-bromo-1-(2-ethoxy-3-ethylphenyl)propan-1-one
CID 134618685
ethyl 2-[2-methyl-3-(3-oxopropyl)phenyl]acetate
CID 134632303
ethyl 3-(2-bromopropanoyl)-2-(hydroxymethyl)benzoate
CID 134642750
ethyl 2-(2-bromopropanoyl)-6-fluorobenzoate
CID 134644419
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
ethyl 2-(2-ethylphenyl)acetate
CID 45489731
2-bromo-1-[2-(difluoromethyl)-3-ethylphenyl]propan-1-one
CID 134618608
2-bromo-1-[2-(chloromethyl)-3-ethylphenyl]propan-1-one
CID 131327707
2-(2-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640726
ethyl 2-[2-(chloromethyl)phenyl]acetate
CID 13386156

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate?
The IUPAC name of ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate (CID 134614855) is ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate is CCOC(=O)Cc1cccc(C(=O)C(C)Br)c1C.
What is the InChIKey of ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate?
The InChIKey is DJRRRXXHRHFNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-4-18-13(16)8-11-6-5-7-12(9(11)2)14(17)10(3)15/h5-7,10H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate?
ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate has a molecular weight of 313.19 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-bromopropanoyl)-2-methylphenyl]acetate is sourced from PubChem (CID 134614855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).