[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate

C17H14BrFO5 — CID 8837451

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)c(OC)c1
InChIInChI=1S/C17H14BrFO5/c1-22-11-4-6-13(16(8-11)23-2)15(20)9-24-17(21)12-5-3-10(19)7-14(12)18/h3-8H,9H2,1-2H3
InChIKeySEZMCNMAGHIBHR-UHFFFAOYSA-N
MW397.20 g/mol
LogP3.65
Rot. Bonds6

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837451) has the molecular formula C17H14BrFO5 and a molecular weight of 397.20 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837451
Molecular FormulaC17H14BrFO5
Molecular Weight397.20 g/mol
Exact Mass396.00
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)c(OC)c1
InChIInChI=1S/C17H14BrFO5/c1-22-11-4-6-13(16(8-11)23-2)15(20)9-24-17(21)12-5-3-10(19)7-14(12)18/h3-8H,9H2,1-2H3
InChIKeySEZMCNMAGHIBHR-UHFFFAOYSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-4-fluorophenyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 114968000
2-(2-bromo-5-fluorophenyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 114968175
2-(2,4-difluorophenoxy)-1-(2,4-dimethoxyphenyl)ethanone
CID 78790506
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 2604638
[2-(2,4-difluorophenyl)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 17448025
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8914767
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 55393507
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953621
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
ethyl 2-bromo-4-methoxybenzoate
CID 46311272

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837451) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate is COc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is SEZMCNMAGHIBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO5/c1-22-11-4-6-13(16(8-11)23-2)15(20)9-24-17(21)12-5-3-10(19)7-14(12)18/h3-8H,9H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 397.20 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).