(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one

C10H8Br2O — CID 132550401

IUPAC(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one
SMILESCC(=O)/C(Br)=C/c1ccc(Br)cc1
InChIInChI=1S/C10H8Br2O/c1-7(13)10(12)6-8-2-4-9(11)5-3-8/h2-6H,1H3/b10-6-
InChIKeyBCWKJRLUMJYGLU-POHAHGRESA-N
MW303.98 g/mol
LogP3.77
Rot. Bonds2

About (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one

(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one (PubChem CID 132550401) has the molecular formula C10H8Br2O and a molecular weight of 303.98 g/mol. Its IUPAC name is (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one
PubChem CID132550401
Molecular FormulaC10H8Br2O
Molecular Weight303.98 g/mol
Exact Mass301.89
IUPAC Name(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one
SMILESCC(=O)/C(Br)=C/c1ccc(Br)cc1
InChIInChI=1S/C10H8Br2O/c1-7(13)10(12)6-8-2-4-9(11)5-3-8/h2-6H,1H3/b10-6-
InChIKeyBCWKJRLUMJYGLU-POHAHGRESA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-2-methylprop-2-enal
CID 71356769
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
N-[1-(4-bromophenyl)prop-1-en-2-yl]acetamide
CID 151346913
4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
CID 67010643
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene
CID 87701938
(E)-5-(4-bromophenyl)pent-4-en-2-one
CID 131239748
3-(4-bromophenyl)-N,2-dimethylprop-2-en-1-amine
CID 79341618
2-[(4-bromophenyl)methylidene]butan-1-amine
CID 79323672
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one (CID 132550401) is (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one is CC(=O)/C(Br)=C/c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one?
The InChIKey is BCWKJRLUMJYGLU-POHAHGRESA-N. The full InChI is InChI=1S/C10H8Br2O/c1-7(13)10(12)6-8-2-4-9(11)5-3-8/h2-6H,1H3/b10-6-.
What are the key properties of (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one?
(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one has a molecular weight of 303.98 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one is sourced from PubChem (CID 132550401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).