5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate

C20H17Br2ClF2O6 — CID 158306451

IUPAC5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Br)c(OC)cc1F.COc1cc(F)c(C(=O)Cl)cc1Br
InChIInChI=1S/C12H12BrFO4.C8H5BrClFO2/c1-3-18-12(16)6-10(15)7-4-8(13)11(17-2)5-9(7)14;1-13-7-3-6(11)4(8(10)12)2-5(7)9/h4-5H,3,6H2,1-2H3;2-3H,1H3
InChIKeyGNDGAIIKRFNOCC-UHFFFAOYSA-N
MW586.61 g/mol
LogP5.71
Rot. Bonds7

About 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate

5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate (PubChem CID 158306451) has the molecular formula C20H17Br2ClF2O6 and a molecular weight of 586.61 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
PubChem CID158306451
Molecular FormulaC20H17Br2ClF2O6
Molecular Weight586.61 g/mol
Exact Mass583.90
IUPAC Name5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(Br)c(OC)cc1F.COc1cc(F)c(C(=O)Cl)cc1Br
InChIInChI=1S/C12H12BrFO4.C8H5BrClFO2/c1-3-18-12(16)6-10(15)7-4-8(13)11(17-2)5-9(7)14;1-13-7-3-6(11)4(8(10)12)2-5(7)9/h4-5H,3,6H2,1-2H3;2-3H,1H3
InChIKeyGNDGAIIKRFNOCC-UHFFFAOYSA-N
XLogP5.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 21265582
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
5-bromo-4-methoxy-2-methylbenzoyl chloride
CID 156551908
ethyl 3-(6-chloro-4-methoxy-3-pyridinyl)-3-oxopropanoate
CID 88921815
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
ethyl 3-oxo-3-(2,3,4-trimethoxyphenyl)propanoate
CID 21243225
4-bromo-5-methoxy-2-methylbenzoyl chloride
CID 171004599
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
CID 107539657
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(2-fluoro-6-methoxyphenyl)-3-oxopropanoate
CID 67112522
ethyl 2-fluoro-4,5-dimethoxybenzoate
CID 163198249

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate?
The IUPAC name of 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate (CID 158306451) is 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate.
What is the SMILES notation for 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate?
The canonical SMILES for 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(Br)c(OC)cc1F.COc1cc(F)c(C(=O)Cl)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate?
The InChIKey is GNDGAIIKRFNOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO4.C8H5BrClFO2/c1-3-18-12(16)6-10(15)7-4-8(13)11(17-2)5-9(7)14;1-13-7-3-6(11)4(8(10)12)2-5(7)9/h4-5H,3,6H2,1-2H3;2-3H,1H3.
What are the key properties of 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate?
5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate has a molecular weight of 586.61 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-methoxybenzoyl chloride;ethyl 3-(5-bromo-2-fluoro-4-methoxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 158306451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).