2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid

C13H15BrO5 — CID 103975020

IUPAC2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
SMILESCCOC(=O)C(CCO)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO5/c1-2-19-12(18)13(7-8-15,11(16)17)9-3-5-10(14)6-4-9/h3-6,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyCLGHITWJOQZCMF-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.72
Rot. Bonds6

About 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid

2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid (PubChem CID 103975020) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
PubChem CID103975020
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
SMILESCCOC(=O)C(CCO)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO5/c1-2-19-12(18)13(7-8-15,11(16)17)9-3-5-10(14)6-4-9/h3-6,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyCLGHITWJOQZCMF-UHFFFAOYSA-N
XLogP1.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
CID 134872492
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
2-ethoxycarbonyl-2-(4-methylphenyl)hex-5-enoic acid
CID 103974719
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
2-(3-bromophenyl)-2-ethoxycarbonylhex-5-enoic acid
CID 103975043
2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
CID 103974815
ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
2-(3-bromophenyl)-3-ethoxy-2-(methoxymethyl)-3-oxopropanoic acid
CID 113361923

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid?
The IUPAC name of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid (CID 103975020) is 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid is CCOC(=O)C(CCO)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid?
The InChIKey is CLGHITWJOQZCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-2-19-12(18)13(7-8-15,11(16)17)9-3-5-10(14)6-4-9/h3-6,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid?
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid has a molecular weight of 331.16 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid is sourced from PubChem (CID 103975020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).