2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone

C15H12BrIO2 — CID 114964703

IUPAC2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(I)cc2)cc1Br
InChIInChI=1S/C15H12BrIO2/c1-19-15-7-2-10(8-13(15)16)9-14(18)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeyIMVNZODPZIJVAJ-UHFFFAOYSA-N
MW431.07 g/mol
LogP4.49
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone

2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone (PubChem CID 114964703) has the molecular formula C15H12BrIO2 and a molecular weight of 431.07 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
PubChem CID114964703
Molecular FormulaC15H12BrIO2
Molecular Weight431.07 g/mol
Exact Mass429.91
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
SMILESCOc1ccc(CC(=O)c2ccc(I)cc2)cc1Br
InChIInChI=1S/C15H12BrIO2/c1-19-15-7-2-10(8-13(15)16)9-14(18)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeyIMVNZODPZIJVAJ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.07
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylethanone
CID 54971414
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
2-(3-bromo-4-methoxyphenyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491659
1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 114329738
2-(4-iodophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 114974195
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105083774
2-(3-bromo-4-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 114964675
2-(3,4-dimethoxyphenyl)-1-(5-iodothiophen-3-yl)ethanone
CID 79693880
2-(3-bromo-4-methoxyphenyl)-1-(4-fluoro-2-methylphenyl)ethanone
CID 81273091
phenacyl 2-(3-bromo-4-methoxyphenyl)acetate
CID 19132535
2-(3-bromo-4-methoxyphenyl)-N-oxoacetamide
CID 89050069

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone (CID 114964703) is 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone is COc1ccc(CC(=O)c2ccc(I)cc2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone?
The InChIKey is IMVNZODPZIJVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrIO2/c1-19-15-7-2-10(8-13(15)16)9-14(18)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone?
2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone has a molecular weight of 431.07 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone is sourced from PubChem (CID 114964703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).