diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate

C17H23BrO5 — CID 132573295

IUPACdiethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate
SMILESCCOC(=O)C(CC(Br)Cc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H23BrO5/c1-4-22-16(19)15(17(20)23-5-2)11-13(18)10-12-6-8-14(21-3)9-7-12/h6-9,13,15H,4-5,10-11H2,1-3H3
InChIKeyVXDYBYOOHLBPRG-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.13
Rot. Bonds9

About diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate

diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate (PubChem CID 132573295) has the molecular formula C17H23BrO5 and a molecular weight of 387.27 g/mol. Its IUPAC name is diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate
PubChem CID132573295
Molecular FormulaC17H23BrO5
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC Namediethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate
SMILESCCOC(=O)C(CC(Br)Cc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C17H23BrO5/c1-4-22-16(19)15(17(20)23-5-2)11-13(18)10-12-6-8-14(21-3)9-7-12/h6-9,13,15H,4-5,10-11H2,1-3H3
InChIKeyVXDYBYOOHLBPRG-UHFFFAOYSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl (2S)-2-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanoate
CID 71001645
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
1-(2-bromo-4,5,5-trimethylhexyl)-4-methoxybenzene
CID 63834726
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
ethyl 2-hydroxy-5-(4-methoxyphenyl)-3-methylpentanoate
CID 66289830
methyl 3-amino-2-[(4-methoxyphenyl)methyl]-3-oxopropanoate
CID 174993577
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate?
The IUPAC name of diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate (CID 132573295) is diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate?
The canonical SMILES for diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate is CCOC(=O)C(CC(Br)Cc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate?
The InChIKey is VXDYBYOOHLBPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO5/c1-4-22-16(19)15(17(20)23-5-2)11-13(18)10-12-6-8-14(21-3)9-7-12/h6-9,13,15H,4-5,10-11H2,1-3H3.
What are the key properties of diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate?
diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate has a molecular weight of 387.27 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-bromo-3-(4-methoxyphenyl)propyl]propanedioate is sourced from PubChem (CID 132573295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).