5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid

C17H23BrO5 — CID 69447984

IUPAC5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCCC1OC(C)(C(=O)O)OCC1CCCOc1ccc(Br)cc1
InChIInChI=1S/C17H23BrO5/c1-3-15-12(11-22-17(2,23-15)16(19)20)5-4-10-21-14-8-6-13(18)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyCKJMNLMGKBYZCD-UHFFFAOYSA-N
MW387.27 g/mol
LogP3.85
Rot. Bonds7

About 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid

5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 69447984) has the molecular formula C17H23BrO5 and a molecular weight of 387.27 g/mol. Its IUPAC name is 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID69447984
Molecular FormulaC17H23BrO5
Molecular Weight387.27 g/mol
Exact Mass386.07
IUPAC Name5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCCC1OC(C)(C(=O)O)OCC1CCCOc1ccc(Br)cc1
InChIInChI=1S/C17H23BrO5/c1-3-15-12(11-22-17(2,23-15)16(19)20)5-4-10-21-14-8-6-13(18)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20)
InChIKeyCKJMNLMGKBYZCD-UHFFFAOYSA-N
XLogP3.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic 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-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid
CID 11737959
4-[3-(2-ethylcyclohexyl)propoxy]benzoic acid
CID 57244924
(4R)-4-[(4-bromophenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 135361412
2-[2-(4-bromophenyl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117170008
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025
6-[4-(4-bromophenyl)phenoxy]hexan-2-one
CID 62033076
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
3-(4-bromophenoxy)-N-[1-(hydroxymethyl)cyclopropyl]propanamide
CID 115877589
[4-[4-[6-[4-[2-[2,2-dimethyl-5-[5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]pentyl]-1,3-dioxan-4-yl]ethyl]cyclohexyl]hexoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 140869849
2-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 64823580
N-[2-(4-bromophenoxy)ethyl]-2,2-dimethyl-5-oxooxolane-3-carboxamide
CID 102552786

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid (CID 69447984) is 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid is CCC1OC(C)(C(=O)O)OCC1CCCOc1ccc(Br)cc1.
What is the InChIKey of 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is CKJMNLMGKBYZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO5/c1-3-15-12(11-22-17(2,23-15)16(19)20)5-4-10-21-14-8-6-13(18)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,19,20).
What are the key properties of 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 387.27 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromophenoxy)propyl]-4-ethyl-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 69447984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).