ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate

C12H10Br2F2O4 — CID 87453452

IUPACethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(Br)C(=O)c1ccc(Br)c(OC(F)F)c1
InChIInChI=1S/C12H10Br2F2O4/c1-2-19-11(18)9(14)10(17)6-3-4-7(13)8(5-6)20-12(15)16/h3-5,9,12H,2H2,1H3
InChIKeyOWQCFWBFOJNSFA-UHFFFAOYSA-N
MW416.01 g/mol
LogP3.56
Rot. Bonds6

About ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate

ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate (PubChem CID 87453452) has the molecular formula C12H10Br2F2O4 and a molecular weight of 416.01 g/mol. Its IUPAC name is ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate
PubChem CID87453452
Molecular FormulaC12H10Br2F2O4
Molecular Weight416.01 g/mol
Exact Mass413.89
IUPAC Nameethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate
SMILESCCOC(=O)C(Br)C(=O)c1ccc(Br)c(OC(F)F)c1
InChIInChI=1S/C12H10Br2F2O4/c1-2-19-11(18)9(14)10(17)6-3-4-7(13)8(5-6)20-12(15)16/h3-5,9,12H,2H2,1H3
InChIKeyOWQCFWBFOJNSFA-UHFFFAOYSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
CID 155307381
ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 3-[4-bromo-3-(trifluoromethyl)phenyl]-2-fluoro-3-oxopropanoate
CID 19358354
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 26985150
ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate
CID 155009595
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
ethyl 5-(2-chloropropanoyl)-2-(difluoromethoxy)benzoate
CID 134645004

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate (CID 87453452) is ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate is CCOC(=O)C(Br)C(=O)c1ccc(Br)c(OC(F)F)c1.
What is the InChIKey of ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate?
The InChIKey is OWQCFWBFOJNSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2F2O4/c1-2-19-11(18)9(14)10(17)6-3-4-7(13)8(5-6)20-12(15)16/h3-5,9,12H,2H2,1H3.
What are the key properties of ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate?
ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate has a molecular weight of 416.01 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-[4-bromo-3-(difluoromethoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 87453452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).