diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate

C15H18BrClO4 — CID 57317036

IUPACdiethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Cl)cc1Br)C(=O)OCC
InChIInChI=1S/C15H18BrClO4/c1-3-20-14(18)12(15(19)21-4-2)8-6-10-5-7-11(17)9-13(10)16/h5,7,9,12H,3-4,6,8H2,1-2H3
InChIKeyGEEGDJDFHDNCRR-UHFFFAOYSA-N
MW377.66 g/mol
LogP3.78
Rot. Bonds7

About diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate

diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate (PubChem CID 57317036) has the molecular formula C15H18BrClO4 and a molecular weight of 377.66 g/mol. Its IUPAC name is diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
PubChem CID57317036
Molecular FormulaC15H18BrClO4
Molecular Weight377.66 g/mol
Exact Mass376.01
IUPAC Namediethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Cl)cc1Br)C(=O)OCC
InChIInChI=1S/C15H18BrClO4/c1-3-20-14(18)12(15(19)21-4-2)8-6-10-5-7-11(17)9-13(10)16/h5,7,9,12H,3-4,6,8H2,1-2H3
InChIKeyGEEGDJDFHDNCRR-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.66
LogP ≤ 53.78
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

diethyl 2-[2-(3-chlorophenyl)ethyl]propanedioate
CID 14711442
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
ethyl (3R)-3-amino-3-(2-bromo-4-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171240944
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]hexanoic acid
CID 120511592
ethyl 2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 66155697
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247648

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate (CID 57317036) is diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate is CCOC(=O)C(CCc1ccc(Cl)cc1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate?
The InChIKey is GEEGDJDFHDNCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClO4/c1-3-20-14(18)12(15(19)21-4-2)8-6-10-5-7-11(17)9-13(10)16/h5,7,9,12H,3-4,6,8H2,1-2H3.
What are the key properties of diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate?
diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate has a molecular weight of 377.66 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(2-bromo-4-chlorophenyl)ethyl]propanedioate is sourced from PubChem (CID 57317036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).