2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid

C14H14BrN3O5 — CID 83525294

IUPAC2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid
SMILESCOc1cc(C=O)cc(Br)c1OCc1cn(C(C)C(=O)O)nn1
InChIInChI=1S/C14H14BrN3O5/c1-8(14(20)21)18-5-10(16-17-18)7-23-13-11(15)3-9(6-19)4-12(13)22-2/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyVXJMJJNVFZSNAD-UHFFFAOYSA-N
MW384.19 g/mol
LogP2.09
Rot. Bonds7

About 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid

2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid (PubChem CID 83525294) has the molecular formula C14H14BrN3O5 and a molecular weight of 384.19 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid
PubChem CID83525294
Molecular FormulaC14H14BrN3O5
Molecular Weight384.19 g/mol
Exact Mass383.01
IUPAC Name2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid
SMILESCOc1cc(C=O)cc(Br)c1OCc1cn(C(C)C(=O)O)nn1
InChIInChI=1S/C14H14BrN3O5/c1-8(14(20)21)18-5-10(16-17-18)7-23-13-11(15)3-9(6-19)4-12(13)22-2/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKeyVXJMJJNVFZSNAD-UHFFFAOYSA-N
XLogP2.09
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
CID 64661147
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde
CID 61484196
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
3-bromo-5-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]benzaldehyde
CID 102881304
3-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]benzonitrile
CID 28690182
3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 63931761
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 43622439
3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid (CID 83525294) is 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid is COc1cc(C=O)cc(Br)c1OCc1cn(C(C)C(=O)O)nn1.
What is the InChIKey of 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid?
The InChIKey is VXJMJJNVFZSNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O5/c1-8(14(20)21)18-5-10(16-17-18)7-23-13-11(15)3-9(6-19)4-12(13)22-2/h3-6,8H,7H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid?
2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid has a molecular weight of 384.19 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-formyl-6-methoxyphenoxy)methyl]triazol-1-yl]propanoic acid is sourced from PubChem (CID 83525294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).