diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate

C14H17BrO5 — CID 11313959

IUPACdiethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrO5/c1-3-19-12(16)14(18,13(17)20-4-2)11-7-5-10(9-15)6-8-11/h5-8,18H,3-4,9H2,1-2H3
InChIKeyQIHAKDZPZOWYIH-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.90
Rot. Bonds6

About diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate

diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate (PubChem CID 11313959) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate
PubChem CID11313959
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Namediethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(C(=O)OCC)c1ccc(CBr)cc1
InChIInChI=1S/C14H17BrO5/c1-3-19-12(16)14(18,13(17)20-4-2)11-7-5-10(9-15)6-8-11/h5-8,18H,3-4,9H2,1-2H3
InChIKeyQIHAKDZPZOWYIH-UHFFFAOYSA-N
XLogP1.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.90
H-Bond Donors ≤ 51
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

diethyl 2-[4-(diethylamino)phenyl]-2-hydroxypropanedioate
CID 2750043
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
CID 67584068
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate (CID 11313959) is diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate is CCOC(=O)C(O)(C(=O)OCC)c1ccc(CBr)cc1.
What is the InChIKey of diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate?
The InChIKey is QIHAKDZPZOWYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-3-19-12(16)14(18,13(17)20-4-2)11-7-5-10(9-15)6-8-11/h5-8,18H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate?
diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate has a molecular weight of 345.19 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(bromomethyl)phenyl]-2-hydroxypropanedioate is sourced from PubChem (CID 11313959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).