1-(2,5-dibromophenyl)-4-phenylbutan-1-one

C16H14Br2O — CID 114969935

IUPAC1-(2,5-dibromophenyl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1cc(Br)ccc1Br
InChIInChI=1S/C16H14Br2O/c17-13-9-10-15(18)14(11-13)16(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2
InChIKeySIAKTQRBAVTBIX-UHFFFAOYSA-N
MW382.10 g/mol
LogP5.42
Rot. Bonds5

About 1-(2,5-dibromophenyl)-4-phenylbutan-1-one

1-(2,5-dibromophenyl)-4-phenylbutan-1-one (PubChem CID 114969935) has the molecular formula C16H14Br2O and a molecular weight of 382.10 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-4-phenylbutan-1-one
PubChem CID114969935
Molecular FormulaC16H14Br2O
Molecular Weight382.10 g/mol
Exact Mass379.94
IUPAC Name1-(2,5-dibromophenyl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)c1cc(Br)ccc1Br
InChIInChI=1S/C16H14Br2O/c17-13-9-10-15(18)14(11-13)16(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2
InChIKeySIAKTQRBAVTBIX-UHFFFAOYSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.10
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromothiophen-3-yl)-4-phenylbutan-1-one
CID 105116019
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
1-(3-bromo-5-chlorophenyl)-4-phenylbutan-1-one
CID 114019104
1-(3-bromo-4-chlorophenyl)-4-phenylbutan-1-one
CID 115565858
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
1-(2,4-difluorophenyl)-4-phenylbutan-1-one
CID 63084036
3-cyclopropyl-1-(2,5-dibromophenyl)propan-1-one
CID 114978303
1-(2-bromo-6-fluorophenyl)-4-phenylbutan-1-one
CID 114885403
1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one
CID 115780571
N-benzyl-2,5-dibromo-N-(2-chloroethyl)benzamide
CID 114375585
1-(2-methylsulfanylphenyl)-4-phenylbutan-1-one
CID 114969898
1-(2,5-dibromophenyl)-2-(2-methylphenyl)ethanone
CID 114373318

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-4-phenylbutan-1-one?
The IUPAC name of 1-(2,5-dibromophenyl)-4-phenylbutan-1-one (CID 114969935) is 1-(2,5-dibromophenyl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(2,5-dibromophenyl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(2,5-dibromophenyl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-4-phenylbutan-1-one?
The InChIKey is SIAKTQRBAVTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O/c17-13-9-10-15(18)14(11-13)16(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,9-11H,4,7-8H2.
What are the key properties of 1-(2,5-dibromophenyl)-4-phenylbutan-1-one?
1-(2,5-dibromophenyl)-4-phenylbutan-1-one has a molecular weight of 382.10 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-4-phenylbutan-1-one is sourced from PubChem (CID 114969935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).