2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione

C16H12Br2O2 — CID 131954877

IUPAC2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)C(Br)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12Br2O2/c1-10-2-4-11(5-3-10)15(19)14(18)16(20)12-6-8-13(17)9-7-12/h2-9,14H,1H3
InChIKeyHKAPQRMGHWXVFS-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.59
Rot. Bonds4

About 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione

2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione (PubChem CID 131954877) has the molecular formula C16H12Br2O2 and a molecular weight of 396.08 g/mol. Its IUPAC name is 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
PubChem CID131954877
Molecular FormulaC16H12Br2O2
Molecular Weight396.08 g/mol
Exact Mass393.92
IUPAC Name2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)C(Br)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12Br2O2/c1-10-2-4-11(5-3-10)15(19)14(18)16(20)12-6-8-13(17)9-7-12/h2-9,14H,1H3
InChIKeyHKAPQRMGHWXVFS-UHFFFAOYSA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-2-chloro-2-(4-methylphenyl)ethanone
CID 21408735
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
2,3-dibromo-1-(4-methylphenyl)propan-1-one
CID 130938637
CID 70455298
CID 70455298
1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
bromobenzene;4-methylbenzoic acid
CID 175243849
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
2-bromo-2-tert-butylsulfanyl-1-(4-methylphenyl)ethanone
CID 71318813
1-(4-bromophenyl)-2-(2,5-dimethylphenyl)sulfinylpropan-1-one
CID 64637250
magnesium;1-bromo-4-methylbenzene;hydride
CID 173035021
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione?
The IUPAC name of 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione (CID 131954877) is 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione?
The canonical SMILES for 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione is Cc1ccc(C(=O)C(Br)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione?
The InChIKey is HKAPQRMGHWXVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O2/c1-10-2-4-11(5-3-10)15(19)14(18)16(20)12-6-8-13(17)9-7-12/h2-9,14H,1H3.
What are the key properties of 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione?
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione has a molecular weight of 396.08 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 131954877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).