1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone

C15H12BrIO2 — CID 91863535

IUPAC1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cccc(I)c2)cc1Br
InChIInChI=1S/C15H12BrIO2/c1-10(18)14-6-5-13(8-15(14)16)19-9-11-3-2-4-12(17)7-11/h2-8H,9H2,1H3
InChIKeyWHOVUYUUMNJHCZ-UHFFFAOYSA-N
MW431.07 g/mol
LogP4.84
Rot. Bonds4

About 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone

1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone (PubChem CID 91863535) has the molecular formula C15H12BrIO2 and a molecular weight of 431.07 g/mol. Its IUPAC name is 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone
PubChem CID91863535
Molecular FormulaC15H12BrIO2
Molecular Weight431.07 g/mol
Exact Mass429.91
IUPAC Name1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2cccc(I)c2)cc1Br
InChIInChI=1S/C15H12BrIO2/c1-10(18)14-6-5-13(8-15(14)16)19-9-11-3-2-4-12(17)7-11/h2-8H,9H2,1H3
InChIKeyWHOVUYUUMNJHCZ-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
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

1-[4-[(3-iodophenyl)methoxy]-2-methylphenyl]ethanone
CID 91864314
1-(2-bromo-4-phenylmethoxyphenyl)ethanone
CID 70433955
1-[2-bromo-4-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 91863532
2-[3-[(4-acetyl-3-bromophenoxy)methyl]phenyl]acetic acid
CID 91863540
1-[4-[(4-bromophenyl)methoxy]-2-iodophenyl]ethanone
CID 91863632
2-acetyl-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 91863786
3-[(4-acetyl-3-methoxyphenoxy)methyl]benzoic acid
CID 91863937
2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile
CID 91863521
1-(2-bromo-6-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863489
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
2-bromo-N'-hydroxy-4-[(3-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107278882
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone (CID 91863535) is 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone is CC(=O)c1ccc(OCc2cccc(I)c2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone?
The InChIKey is WHOVUYUUMNJHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrIO2/c1-10(18)14-6-5-13(8-15(14)16)19-9-11-3-2-4-12(17)7-11/h2-8H,9H2,1H3.
What are the key properties of 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone?
1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone has a molecular weight of 431.07 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(3-iodophenyl)methoxy]phenyl]ethanone is sourced from PubChem (CID 91863535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).