1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione

C28H20Br2O2 — CID 134852094

IUPAC1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
SMILESO=C(c1ccc(Br)cc1)C(c1ccccc1)C(C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C28H20Br2O2/c29-23-15-11-21(12-16-23)27(31)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(32)22-13-17-24(30)18-14-22/h1-18,25-26H
InChIKeyFBRNSNKRORLKTQ-UHFFFAOYSA-N
MW548.27 g/mol
LogP7.84
Rot. Bonds7

About 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione

1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione (PubChem CID 134852094) has the molecular formula C28H20Br2O2 and a molecular weight of 548.27 g/mol. Its IUPAC name is 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
PubChem CID134852094
Molecular FormulaC28H20Br2O2
Molecular Weight548.27 g/mol
Exact Mass545.98
IUPAC Name1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione
SMILESO=C(c1ccc(Br)cc1)C(c1ccccc1)C(C(=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C28H20Br2O2/c29-23-15-11-21(12-16-23)27(31)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(32)22-13-17-24(30)18-14-22/h1-18,25-26H
InChIKeyFBRNSNKRORLKTQ-UHFFFAOYSA-N
XLogP7.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.27
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(4-fluorophenyl)-2,3-diphenylbutane-1,4-dione
CID 70902431
2,3-bis(4-bromophenyl)-1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 102318712
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395
2-(4-bromophenyl)-2-oxo-1-phenylethanesulfinic acid
CID 57085057
(2R,3R)-1-(4-methylphenyl)-2,3-diphenylpentane-1,4-dione
CID 131847928
N-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]benzamide
CID 6991228
(2S,3R)-3-hydroxy-1,2,3-triphenylpropan-1-one
CID 46221169
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
N-[(4-bromophenyl)-phenylmethyl]-4-fluorobenzamide
CID 2953170
N-[(R)-(4-bromophenyl)-phenylmethyl]-4-fluorobenzamide
CID 2203223
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione?
The IUPAC name of 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione (CID 134852094) is 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione.
What is the SMILES notation for 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione?
The canonical SMILES for 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione is O=C(c1ccc(Br)cc1)C(c1ccccc1)C(C(=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione?
The InChIKey is FBRNSNKRORLKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Br2O2/c29-23-15-11-21(12-16-23)27(31)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(32)22-13-17-24(30)18-14-22/h1-18,25-26H.
What are the key properties of 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione?
1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione has a molecular weight of 548.27 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-bromophenyl)-2,3-diphenylbutane-1,4-dione is sourced from PubChem (CID 134852094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).