diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate

C14H17BrO5 — CID 170992989

IUPACdiethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
SMILESCCOC(=O)C(CO)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO5/c1-3-19-12(17)14(9-16,13(18)20-4-2)10-5-7-11(15)8-6-10/h5-8,16H,3-4,9H2,1-2H3
InChIKeyQWYCABSAEDBEGY-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.81
Rot. Bonds6

About diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate

diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate (PubChem CID 170992989) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
PubChem CID170992989
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Namediethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
SMILESCCOC(=O)C(CO)(C(=O)OCC)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO5/c1-3-19-12(17)14(9-16,13(18)20-4-2)10-5-7-11(15)8-6-10/h5-8,16H,3-4,9H2,1-2H3
InChIKeyQWYCABSAEDBEGY-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
CID 134872492
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl 3-(4-bromophenyl)-3-(dimethylamino)pentanoate
CID 64539878

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate?
The IUPAC name of diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate (CID 170992989) is diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate.
What is the SMILES notation for diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate?
The canonical SMILES for diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate is CCOC(=O)C(CO)(C(=O)OCC)c1ccc(Br)cc1.
What is the InChIKey of diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate?
The InChIKey is QWYCABSAEDBEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-3-19-12(17)14(9-16,13(18)20-4-2)10-5-7-11(15)8-6-10/h5-8,16H,3-4,9H2,1-2H3.
What are the key properties of diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate?
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate has a molecular weight of 345.19 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate is sourced from PubChem (CID 170992989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).