1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one

C17H16Br2O2 — CID 86650847

IUPAC1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(C(Cc2ccc(Br)cc2)C(=O)CBr)cc1
InChIInChI=1S/C17H16Br2O2/c1-21-15-8-4-13(5-9-15)16(17(20)11-18)10-12-2-6-14(19)7-3-12/h2-9,16H,10-11H2,1H3
InChIKeyOOPYSGCHCXSYBD-UHFFFAOYSA-N
MW412.12 g/mol
LogP4.75
Rot. Bonds6

About 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one

1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one (PubChem CID 86650847) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one
PubChem CID86650847
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(C(Cc2ccc(Br)cc2)C(=O)CBr)cc1
InChIInChI=1S/C17H16Br2O2/c1-21-15-8-4-13(5-9-15)16(17(20)11-18)10-12-2-6-14(19)7-3-12/h2-9,16H,10-11H2,1H3
InChIKeyOOPYSGCHCXSYBD-UHFFFAOYSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methoxyphenoxy)phenyl]-2-(4-methoxyphenyl)propanoic acid
CID 20986100
(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 102105843
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671
3-[4-(4-bromophenoxy)phenyl]-2-phenylpropanoic acid
CID 20984736
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
1-(4-bromophenyl)-4-(4-methoxyphenyl)butan-2-ol
CID 63015995
1-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]benzene
CID 55199636
3-(2-bromo-5-methoxyphenyl)-2-(4-bromophenyl)propanoic acid
CID 79430808
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
4-[(4-methoxyphenyl)methyl]hexan-3-one
CID 112507898
(2S)-N-(diaminomethylidene)-2-(4-methoxyphenyl)-3-(4-methylphenyl)propanamide
CID 73053013

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one?
The IUPAC name of 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one (CID 86650847) is 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one?
The canonical SMILES for 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one is COc1ccc(C(Cc2ccc(Br)cc2)C(=O)CBr)cc1.
What is the InChIKey of 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one?
The InChIKey is OOPYSGCHCXSYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-21-15-8-4-13(5-9-15)16(17(20)11-18)10-12-2-6-14(19)7-3-12/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one?
1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one has a molecular weight of 412.12 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromophenyl)-3-(4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 86650847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).