4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one

C11H10Br4O2 — CID 15890570

IUPAC4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one
SMILESCOc1c(Br)c(Br)c(CCC(C)=O)c(Br)c1Br
InChIInChI=1S/C11H10Br4O2/c1-5(16)3-4-6-7(12)9(14)11(17-2)10(15)8(6)13/h3-4H2,1-2H3
InChIKeyKKUGAQQRCFGEIH-UHFFFAOYSA-N
MW493.82 g/mol
LogP5.27
Rot. Bonds4

About 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one

4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one (PubChem CID 15890570) has the molecular formula C11H10Br4O2 and a molecular weight of 493.82 g/mol. Its IUPAC name is 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one
PubChem CID15890570
Molecular FormulaC11H10Br4O2
Molecular Weight493.82 g/mol
Exact Mass489.74
IUPAC Name4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one
SMILESCOc1c(Br)c(Br)c(CCC(C)=O)c(Br)c1Br
InChIInChI=1S/C11H10Br4O2/c1-5(16)3-4-6-7(12)9(14)11(17-2)10(15)8(6)13/h3-4H2,1-2H3
InChIKeyKKUGAQQRCFGEIH-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.82
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 116927740
4-(2-bromo-5-methoxy-3,4,6-trimethylphenyl)butan-2-one
CID 11572987
ethyl 3-(2,3,5,6-tetrabromo-4-methoxyphenyl)propanoate
CID 15890569
4-(2,3,4,5-tetramethoxy-6-methylphenyl)butan-2-one
CID 88733446
methyl 2,4-dimethoxy-3,6-dimethyl-5-(3-oxobutyl)benzoate
CID 11119951
1-(5-bromo-2,3-dimethoxy-4,6-dimethylphenyl)propan-2-one
CID 117485028
4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one
CID 57313826
3-(5-bromo-2-hydroxy-3-methoxy-4,6-dimethylphenyl)propanoic acid
CID 117488022
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
1-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-2-one
CID 117430448
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
CID 115236291

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one?
The IUPAC name of 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one (CID 15890570) is 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one?
The canonical SMILES for 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one is COc1c(Br)c(Br)c(CCC(C)=O)c(Br)c1Br.
What is the InChIKey of 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one?
The InChIKey is KKUGAQQRCFGEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br4O2/c1-5(16)3-4-6-7(12)9(14)11(17-2)10(15)8(6)13/h3-4H2,1-2H3.
What are the key properties of 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one?
4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one has a molecular weight of 493.82 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,5,6-tetrabromo-4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 15890570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).