(E)-4-(3,5-dibromophenyl)but-3-en-2-one

C10H8Br2O — CID 102304854

IUPAC(E)-4-(3,5-dibromophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H8Br2O/c1-7(13)2-3-8-4-9(11)6-10(12)5-8/h2-6H,1H3/b3-2+
InChIKeyRVYQLTFFLPMTIM-NSCUHMNNSA-N
MW303.98 g/mol
LogP3.81
Rot. Bonds2

About (E)-4-(3,5-dibromophenyl)but-3-en-2-one

(E)-4-(3,5-dibromophenyl)but-3-en-2-one (PubChem CID 102304854) has the molecular formula C10H8Br2O and a molecular weight of 303.98 g/mol. Its IUPAC name is (E)-4-(3,5-dibromophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,5-dibromophenyl)but-3-en-2-one
PubChem CID102304854
Molecular FormulaC10H8Br2O
Molecular Weight303.98 g/mol
Exact Mass301.89
IUPAC Name(E)-4-(3,5-dibromophenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H8Br2O/c1-7(13)2-3-8-4-9(11)6-10(12)5-8/h2-6H,1H3/b3-2+
InChIKeyRVYQLTFFLPMTIM-NSCUHMNNSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.98
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dibromophenyl)prop-2-enamide
CID 169482889
4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one
CID 91593121
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
(E)-3-(3-amino-5-bromophenyl)prop-2-enoic acid
CID 124907486
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
(E)-4-(5-bromo-2-hydroxy-3-methoxyphenyl)but-3-en-2-one
CID 14509484
4-[4-(4-bromo-2-fluorophenoxy)phenyl]but-3-en-2-one
CID 4712647
3,5-dibromobenzaldehyde;(E)-3-(3,5-dibromophenyl)-1-(4-phenylphenyl)prop-2-en-1-one;1-(4-phenylphenyl)ethanone
CID 160690229
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,5-dibromophenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(3,5-dibromophenyl)but-3-en-2-one (CID 102304854) is (E)-4-(3,5-dibromophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3,5-dibromophenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3,5-dibromophenyl)but-3-en-2-one is CC(=O)/C=C/c1cc(Br)cc(Br)c1.
What is the InChIKey of (E)-4-(3,5-dibromophenyl)but-3-en-2-one?
The InChIKey is RVYQLTFFLPMTIM-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8Br2O/c1-7(13)2-3-8-4-9(11)6-10(12)5-8/h2-6H,1H3/b3-2+.
What are the key properties of (E)-4-(3,5-dibromophenyl)but-3-en-2-one?
(E)-4-(3,5-dibromophenyl)but-3-en-2-one has a molecular weight of 303.98 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,5-dibromophenyl)but-3-en-2-one is sourced from PubChem (CID 102304854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).