ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate

C18H17BrO4 — CID 91863483

IUPACethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(OCc2ccccc2)ccc(C(C)=O)c1Br
InChIInChI=1S/C18H17BrO4/c1-3-22-18(21)16-15(10-9-14(12(2)20)17(16)19)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyGFQBIRHGXMVOLC-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.41
Rot. Bonds6

About ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate

ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate (PubChem CID 91863483) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate.

Molecular Properties

Compound Nameethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
PubChem CID91863483
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Nameethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
SMILESCCOC(=O)c1c(OCc2ccccc2)ccc(C(C)=O)c1Br
InChIInChI=1S/C18H17BrO4/c1-3-22-18(21)16-15(10-9-14(12(2)20)17(16)19)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
InChIKeyGFQBIRHGXMVOLC-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-acetyl-2-methyl-3-phenylmethoxybenzoate
CID 91864126
ethyl 6-acetyl-2-fluoro-3-phenylmethoxybenzoate
CID 91864113
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
ethyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 82312048
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
CID 91863246

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate?
The IUPAC name of ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate (CID 91863483) is ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate.
What is the SMILES notation for ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate?
The canonical SMILES for ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate is CCOC(=O)c1c(OCc2ccccc2)ccc(C(C)=O)c1Br.
What is the InChIKey of ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate?
The InChIKey is GFQBIRHGXMVOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-3-22-18(21)16-15(10-9-14(12(2)20)17(16)19)23-11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate?
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate has a molecular weight of 377.23 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate is sourced from PubChem (CID 91863483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).