2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid

C12H13BrO5 — CID 64661147

IUPAC2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
SMILESCCC(Oc1c(Br)cc(C=O)cc1OC)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-3-9(12(15)16)18-11-8(13)4-7(6-14)5-10(11)17-2/h4-6,9H,3H2,1-2H3,(H,15,16)
InChIKeyDSFLKYAJFZDAHQ-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.51
Rot. Bonds6

About 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid

2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid (PubChem CID 64661147) has the molecular formula C12H13BrO5 and a molecular weight of 317.13 g/mol. Its IUPAC name is 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
PubChem CID64661147
Molecular FormulaC12H13BrO5
Molecular Weight317.13 g/mol
Exact Mass315.99
IUPAC Name2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
SMILESCCC(Oc1c(Br)cc(C=O)cc1OC)C(=O)O
InChIInChI=1S/C12H13BrO5/c1-3-9(12(15)16)18-11-8(13)4-7(6-14)5-10(11)17-2/h4-6,9H,3H2,1-2H3,(H,15,16)
InChIKeyDSFLKYAJFZDAHQ-UHFFFAOYSA-N
XLogP2.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-(2-bromo-6-ethoxy-4-formylphenoxy)butanamide
CID 62901389
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
ethyl 2-(2-chloro-4-formyl-6-methoxyphenoxy)butanoate
CID 64662755
4-(1-amino-1-oxobutan-2-yl)oxy-3-bromo-5-methoxybenzoic acid
CID 62899490
3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 63931761
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 43622439
2-(2-ethoxy-4-formylphenoxy)butanoic acid
CID 64662356
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
2-[4-(2-aminopropyl)-2,6-dimethoxyphenoxy]butanoic acid
CID 64660777
ethyl (2R)-2-(2-bromo-6-ethoxy-4-formylphenoxy)propanoate
CID 42573561

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid?
The IUPAC name of 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid (CID 64661147) is 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid.
What is the SMILES notation for 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid?
The canonical SMILES for 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid is CCC(Oc1c(Br)cc(C=O)cc1OC)C(=O)O.
What is the InChIKey of 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid?
The InChIKey is DSFLKYAJFZDAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-3-9(12(15)16)18-11-8(13)4-7(6-14)5-10(11)17-2/h4-6,9H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid?
2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid has a molecular weight of 317.13 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid is sourced from PubChem (CID 64661147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).