6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid

C14H13BrO5 — CID 91267434

IUPAC6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1ccc(Br)c(C=O)c1)C(=O)O
InChIInChI=1S/C14H13BrO5/c1-9(14(18)19)3-2-4-13(17)20-11-5-6-12(15)10(7-11)8-16/h5-8H,1-4H2,(H,18,19)
InChIKeyXAFSAPULXMPLBT-UHFFFAOYSA-N
MW341.16 g/mol
LogP2.98
Rot. Bonds7

About 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid

6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid (PubChem CID 91267434) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
PubChem CID91267434
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Name6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
SMILESC=C(CCCC(=O)Oc1ccc(Br)c(C=O)c1)C(=O)O
InChIInChI=1S/C14H13BrO5/c1-9(14(18)19)3-2-4-13(17)20-11-5-6-12(15)10(7-11)8-16/h5-8H,1-4H2,(H,18,19)
InChIKeyXAFSAPULXMPLBT-UHFFFAOYSA-N
XLogP2.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid
CID 90685745
4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
CID 91241235
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid
CID 87706948
6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91220905
(3-formyl-4-methylphenyl) hexanoate
CID 175607932
6-(2-chloro-5-methoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 90757196
(4-formylphenyl) 4-bromobutanoate
CID 162787582
2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
CID 166429800
2-bromo-5-(1-fluoroethoxy)benzaldehyde
CID 177207164
ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate
CID 976960
2-(4-bromo-3-formylphenoxy)propanamide
CID 81494404

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid?
The IUPAC name of 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid (CID 91267434) is 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid.
What is the SMILES notation for 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid?
The canonical SMILES for 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid is C=C(CCCC(=O)Oc1ccc(Br)c(C=O)c1)C(=O)O.
What is the InChIKey of 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid?
The InChIKey is XAFSAPULXMPLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5/c1-9(14(18)19)3-2-4-13(17)20-11-5-6-12(15)10(7-11)8-16/h5-8H,1-4H2,(H,18,19).
What are the key properties of 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid?
6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid has a molecular weight of 341.16 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid is sourced from PubChem (CID 91267434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).