1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one

C11H9BrO2 — CID 175380964

IUPAC1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one
SMILESO=C(C=CBr)C=Cc1ccc(O)cc1
InChIInChI=1S/C11H9BrO2/c12-8-7-11(14)6-3-9-1-4-10(13)5-2-9/h1-8,13H
InChIKeyCLVSXLFRUAMJNM-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.88
Rot. Bonds3

About 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one

1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one (PubChem CID 175380964) has the molecular formula C11H9BrO2 and a molecular weight of 253.10 g/mol. Its IUPAC name is 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one
PubChem CID175380964
Molecular FormulaC11H9BrO2
Molecular Weight253.10 g/mol
Exact Mass251.98
IUPAC Name1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one
SMILESO=C(C=CBr)C=Cc1ccc(O)cc1
InChIInChI=1S/C11H9BrO2/c12-8-7-11(14)6-3-9-1-4-10(13)5-2-9/h1-8,13H
InChIKeyCLVSXLFRUAMJNM-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 66749141
1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one (CID 175380964) is 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one is O=C(C=CBr)C=Cc1ccc(O)cc1.
What is the InChIKey of 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one?
The InChIKey is CLVSXLFRUAMJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO2/c12-8-7-11(14)6-3-9-1-4-10(13)5-2-9/h1-8,13H.
What are the key properties of 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one?
1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one has a molecular weight of 253.10 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(4-hydroxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 175380964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).