3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one

C16H12Br2O2 — CID 87794711

IUPAC3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one
SMILESO=C(c1ccccc1)C(O)(C(Br)=CBr)c1ccccc1
InChIInChI=1S/C16H12Br2O2/c17-11-14(18)16(20,13-9-5-2-6-10-13)15(19)12-7-3-1-4-8-12/h1-11,20H
InChIKeySCIVNZGDWXXJJR-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.39
Rot. Bonds4

About 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one

3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one (PubChem CID 87794711) has the molecular formula C16H12Br2O2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one.

Molecular Properties

Compound Name3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one
PubChem CID87794711
Molecular FormulaC16H12Br2O2
Molecular Weight396.08 g/mol
Exact Mass393.92
IUPAC Name3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one
SMILESO=C(c1ccccc1)C(O)(C(Br)=CBr)c1ccccc1
InChIInChI=1S/C16H12Br2O2/c17-11-14(18)16(20,13-9-5-2-6-10-13)15(19)12-7-3-1-4-8-12/h1-11,20H
InChIKeySCIVNZGDWXXJJR-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-3-oxo-2,3-diphenylpropanal
CID 87459670
2-chloro-1,2,2-triphenylethanone
CID 11301235
2,2,4,4,4-pentafluoro-3-hydroxy-1,3-diphenylbutan-1-one
CID 10520428
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588
CID 87090637
CID 87090637
CID 87293530
CID 87293530
benzoic acid;λ2-plumbane
CID 174927932
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-hydroxy-2-phenylpropanebis(thioic S-acid)
CID 54385929
2-hydroxy-3-oxo-2,3-diphenylpropanenitrile
CID 87277841
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-hydroxy-1,2-diphenyl-2-pyridin-4-ylethanone
CID 67444545

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one?
The IUPAC name of 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one (CID 87794711) is 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one.
What is the SMILES notation for 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one?
The canonical SMILES for 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one is O=C(c1ccccc1)C(O)(C(Br)=CBr)c1ccccc1.
What is the InChIKey of 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one?
The InChIKey is SCIVNZGDWXXJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O2/c17-11-14(18)16(20,13-9-5-2-6-10-13)15(19)12-7-3-1-4-8-12/h1-11,20H.
What are the key properties of 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one?
3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one has a molecular weight of 396.08 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-hydroxy-1,2-diphenylbut-3-en-1-one is sourced from PubChem (CID 87794711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).