3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid

C24H31Br2NO6 — CID 158348793

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid
SMILESCON(C)C(=O)CCOc1cc(C)c(Br)c(C)c1.Cc1cc(OCCC(=O)O)cc(C)c1Br
InChIInChI=1S/C13H18BrNO3.C11H13BrO3/c1-9-7-11(8-10(2)13(9)14)18-6-5-12(16)15(3)17-4;1-7-5-9(6-8(2)11(7)12)15-4-3-10(13)14/h7-8H,5-6H2,1-4H3;5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyGSBFRTXDMOAHAE-UHFFFAOYSA-N
MW589.32 g/mol
LogP5.77
Rot. Bonds9

About 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid

3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid (PubChem CID 158348793) has the molecular formula C24H31Br2NO6 and a molecular weight of 589.32 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid
PubChem CID158348793
Molecular FormulaC24H31Br2NO6
Molecular Weight589.32 g/mol
Exact Mass587.05
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid
SMILESCON(C)C(=O)CCOc1cc(C)c(Br)c(C)c1.Cc1cc(OCCC(=O)O)cc(C)c1Br
InChIInChI=1S/C13H18BrNO3.C11H13BrO3/c1-9-7-11(8-10(2)13(9)14)18-6-5-12(16)15(3)17-4;1-7-5-9(6-8(2)11(7)12)15-4-3-10(13)14/h7-8H,5-6H2,1-4H3;5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyGSBFRTXDMOAHAE-UHFFFAOYSA-N
XLogP5.77
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.32
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524
hydrazinyl 3-(4-bromo-3,5-dimethylphenoxy)propanoate
CID 107726871
N-methoxy-N-methyl-4-(4-methylphenoxy)butanamide
CID 23551672
3-(4-bromo-3,5-dimethylphenoxy)-N-cyclopropylpropanamide
CID 107723835
3-(4-bromo-3,5-dimethylphenoxy)-1-(3-fluoro-3-methylazetidin-1-yl)propan-1-one
CID 123166469
4-(4-bromo-3,5-dimethylphenoxy)pentanoic acid
CID 107722381
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472
3-(3-fluoro-4-methylphenoxy)propanoic acid
CID 107168344
3-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 60731406
3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propanoic acid;3-[4-di(propan-2-yl)silyl-3,5-dimethylphenoxy]propan-1-ol
CID 161443652

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid (CID 158348793) is 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid is CON(C)C(=O)CCOc1cc(C)c(Br)c(C)c1.Cc1cc(OCCC(=O)O)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid?
The InChIKey is GSBFRTXDMOAHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3.C11H13BrO3/c1-9-7-11(8-10(2)13(9)14)18-6-5-12(16)15(3)17-4;1-7-5-9(6-8(2)11(7)12)15-4-3-10(13)14/h7-8H,5-6H2,1-4H3;5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid?
3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid has a molecular weight of 589.32 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)-N-methoxy-N-methylpropanamide;3-(4-bromo-3,5-dimethylphenoxy)propanoic acid is sourced from PubChem (CID 158348793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).