7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid

C15H14Br2O5 — CID 90685745

IUPAC7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid
SMILESC=C(CCCCC(=O)Oc1c(Br)cc(Br)cc1C=O)C(=O)O
InChIInChI=1S/C15H14Br2O5/c1-9(15(20)21)4-2-3-5-13(19)22-14-10(8-18)6-11(16)7-12(14)17/h6-8H,1-5H2,(H,20,21)
InChIKeyJBXBFNSHELKFIJ-UHFFFAOYSA-N
MW434.08 g/mol
LogP4.13
Rot. Bonds8

About 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid

7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid (PubChem CID 90685745) has the molecular formula C15H14Br2O5 and a molecular weight of 434.08 g/mol. Its IUPAC name is 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid
PubChem CID90685745
Molecular FormulaC15H14Br2O5
Molecular Weight434.08 g/mol
Exact Mass431.92
IUPAC Name7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid
SMILESC=C(CCCCC(=O)Oc1c(Br)cc(Br)cc1C=O)C(=O)O
InChIInChI=1S/C15H14Br2O5/c1-9(15(20)21)4-2-3-5-13(19)22-14-10(8-18)6-11(16)7-12(14)17/h6-8H,1-5H2,(H,20,21)
InChIKeyJBXBFNSHELKFIJ-UHFFFAOYSA-N
XLogP4.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.08
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91267434
3,5-dibromo-2-(4-iodobutanoyloxy)benzoic acid
CID 154612020
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
(2,4-dibromo-6-formylphenyl) 3-methylbenzoate
CID 4766699
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
(2,4,6-tribromophenyl) propanoate
CID 3018659
2-(2,4-dibromo-6-formylphenoxy)-N-phenylacetamide
CID 4770117
6-(3,5-diethoxyphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91220905
2,11-dimethylidenedodecanedioic acid
CID 20542368
2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
CID 166429800

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid?
The IUPAC name of 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid (CID 90685745) is 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid.
What is the SMILES notation for 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid?
The canonical SMILES for 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid is C=C(CCCCC(=O)Oc1c(Br)cc(Br)cc1C=O)C(=O)O.
What is the InChIKey of 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid?
The InChIKey is JBXBFNSHELKFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2O5/c1-9(15(20)21)4-2-3-5-13(19)22-14-10(8-18)6-11(16)7-12(14)17/h6-8H,1-5H2,(H,20,21).
What are the key properties of 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid?
7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid has a molecular weight of 434.08 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dibromo-6-formylphenoxy)-2-methylidene-7-oxoheptanoic acid is sourced from PubChem (CID 90685745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).