diethyl 2-(2-bromo-4-chlorophenyl)propanedioate

C13H14BrClO4 — CID 177019430

IUPACdiethyl 2-(2-bromo-4-chlorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H14BrClO4/c1-3-18-12(16)11(13(17)19-4-2)9-6-5-8(15)7-10(9)14/h5-7,11H,3-4H2,1-2H3
InChIKeyYLGRFBMTTROFFP-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.31
Rot. Bonds5

About diethyl 2-(2-bromo-4-chlorophenyl)propanedioate

diethyl 2-(2-bromo-4-chlorophenyl)propanedioate (PubChem CID 177019430) has the molecular formula C13H14BrClO4 and a molecular weight of 349.61 g/mol. Its IUPAC name is diethyl 2-(2-bromo-4-chlorophenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromo-4-chlorophenyl)propanedioate
PubChem CID177019430
Molecular FormulaC13H14BrClO4
Molecular Weight349.61 g/mol
Exact Mass347.98
IUPAC Namediethyl 2-(2-bromo-4-chlorophenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H14BrClO4/c1-3-18-12(16)11(13(17)19-4-2)9-6-5-8(15)7-10(9)14/h5-7,11H,3-4H2,1-2H3
InChIKeyYLGRFBMTTROFFP-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-3-(2-bromo-4-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171240944
1-(2-bromo-4-chlorophenyl)-1-ethoxypropan-2-one
CID 83225478
diethyl 2-(2-chloro-4-methylphenyl)propanedioate
CID 86045274
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
CID 57317036
diethyl 2-(2,6-dichloro-3-pyridinyl)propanedioate
CID 153378550
1-(2-bromo-4-chlorophenyl)-2-ethoxyethanamine
CID 107994199
methyl (2S)-2-amino-2-(2-bromo-4-chlorophenyl)acetate
CID 130055209
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
propyl 2-bromo-4-chlorobenzoate
CID 103766992
ethyl 2-(2-bromo-5-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 66156658

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromo-4-chlorophenyl)propanedioate?
The IUPAC name of diethyl 2-(2-bromo-4-chlorophenyl)propanedioate (CID 177019430) is diethyl 2-(2-bromo-4-chlorophenyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-bromo-4-chlorophenyl)propanedioate?
The canonical SMILES for diethyl 2-(2-bromo-4-chlorophenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1ccc(Cl)cc1Br.
What is the InChIKey of diethyl 2-(2-bromo-4-chlorophenyl)propanedioate?
The InChIKey is YLGRFBMTTROFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO4/c1-3-18-12(16)11(13(17)19-4-2)9-6-5-8(15)7-10(9)14/h5-7,11H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-bromo-4-chlorophenyl)propanedioate?
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate has a molecular weight of 349.61 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromo-4-chlorophenyl)propanedioate is sourced from PubChem (CID 177019430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).