4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one

C17H14Br2O — CID 67010643

IUPAC4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
SMILESCC(=O)C(=Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O/c1-12(20)15(10-13-2-6-16(18)7-3-13)11-14-4-8-17(19)9-5-14/h2-10H,11H2,1H3
InChIKeyGHAJGJLLQIIYOV-UHFFFAOYSA-N
MW394.11 g/mol
LogP5.43
Rot. Bonds4

About 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one

4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one (PubChem CID 67010643) has the molecular formula C17H14Br2O and a molecular weight of 394.11 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
PubChem CID67010643
Molecular FormulaC17H14Br2O
Molecular Weight394.11 g/mol
Exact Mass391.94
IUPAC Name4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
SMILESCC(=O)C(=Cc1ccc(Br)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C17H14Br2O/c1-12(20)15(10-13-2-6-16(18)7-3-13)11-14-4-8-17(19)9-5-14/h2-10H,11H2,1H3
InChIKeyGHAJGJLLQIIYOV-UHFFFAOYSA-N
XLogP5.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.11
LogP ≤ 55.43
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-[(4-chlorophenyl)methyl]-4-phenylbut-3-en-2-one
CID 150479979
(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one
CID 132550401
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
N-[1-(4-bromophenyl)prop-1-en-2-yl]acetamide
CID 151346913
1,8-bis(4-bromophenyl)octa-3,5-diene-2,7-dione
CID 71405314
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
CID 10923040
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
1-bromo-4-[3-[(4-bromophenyl)methylidene]-2-butylhept-1-enyl]benzene
CID 87701938
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
(E)-3-benzylpent-3-en-2-one
CID 10821122

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one?
The IUPAC name of 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one (CID 67010643) is 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one?
The canonical SMILES for 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one is CC(=O)C(=Cc1ccc(Br)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one?
The InChIKey is GHAJGJLLQIIYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2O/c1-12(20)15(10-13-2-6-16(18)7-3-13)11-14-4-8-17(19)9-5-14/h2-10H,11H2,1H3.
What are the key properties of 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one?
4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one has a molecular weight of 394.11 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one is sourced from PubChem (CID 67010643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).