(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one

C11H10Br2O3 — CID 59982742

IUPAC(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(\O)COc1cc(Br)ccc1Br
InChIInChI=1S/C11H10Br2O3/c1-7(14)4-9(15)6-16-11-5-8(12)2-3-10(11)13/h2-5,15H,6H2,1H3/b9-4-
InChIKeyPJQBLNSNEJTASX-WTKPLQERSA-N
MW350.01 g/mol
LogP3.62
Rot. Bonds4

About (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one

(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one (PubChem CID 59982742) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one
PubChem CID59982742
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Name(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(\O)COc1cc(Br)ccc1Br
InChIInChI=1S/C11H10Br2O3/c1-7(14)4-9(15)6-16-11-5-8(12)2-3-10(11)13/h2-5,15H,6H2,1H3/b9-4-
InChIKeyPJQBLNSNEJTASX-WTKPLQERSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-bromo-3-(cyclopropylmethoxy)phenyl]-4-hydroxybut-3-en-2-one
CID 125485318
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
1,4-dibromo-2-butoxybenzene
CID 69260452
5-bromo-2-(2-methylprop-2-enoxy)benzoic acid
CID 103604045
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
1-(2,4-dibromophenoxy)butan-2-one
CID 62038524
1-(4-bromo-2-ethylphenoxy)propan-2-one
CID 58963157
1,4-dibromo-2-[2-(2,4-dibromophenoxy)ethoxy]benzene
CID 59907339
1,4-dibromo-2-[(4-bromophenyl)methoxy]benzene
CID 59330950
methyl 2-(5-bromo-2-methoxyphenoxy)acetate
CID 178201298
(2,5-dibromophenyl) 2-chloroacetate
CID 122539584
4-bromo-3-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 114103812

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one (CID 59982742) is (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one is CC(=O)/C=C(\O)COc1cc(Br)ccc1Br.
What is the InChIKey of (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one?
The InChIKey is PJQBLNSNEJTASX-WTKPLQERSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-7(14)4-9(15)6-16-11-5-8(12)2-3-10(11)13/h2-5,15H,6H2,1H3/b9-4-.
What are the key properties of (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one?
(Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one has a molecular weight of 350.01 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(2,5-dibromophenoxy)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 59982742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).