1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene

C16H16BrIO2 — CID 114774919

IUPAC1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
SMILESCOc1ccc(C(CI)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrIO2/c1-19-14-8-6-12(7-9-14)16(10-18)20-11-13-4-2-3-5-15(13)17/h2-9,16H,10-11H2,1H3
InChIKeyGDDWDKWIMOYNNP-UHFFFAOYSA-N
MW447.11 g/mol
LogP5.15
Rot. Bonds6

About 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene

1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene (PubChem CID 114774919) has the molecular formula C16H16BrIO2 and a molecular weight of 447.11 g/mol. Its IUPAC name is 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
PubChem CID114774919
Molecular FormulaC16H16BrIO2
Molecular Weight447.11 g/mol
Exact Mass445.94
IUPAC Name1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
SMILESCOc1ccc(C(CI)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrIO2/c1-19-14-8-6-12(7-9-14)16(10-18)20-11-13-4-2-3-5-15(13)17/h2-9,16H,10-11H2,1H3
InChIKeyGDDWDKWIMOYNNP-UHFFFAOYSA-N
XLogP5.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.11
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-[(2-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butane-1,2-diol
CID 140633182
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene
CID 114773998
(2-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504596
[(1R)-2-iodo-1-(4-methoxyphenyl)ethyl] acetate
CID 129391786
1-bromo-3-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]benzene
CID 82831276
1-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]-3-methoxybenzene
CID 62112704
1-bromo-2-[chloro-(4-methoxyphenyl)methyl]benzene
CID 63428732
[2-[(2-bromophenyl)methoxy]-5-methoxyphenyl]methanol
CID 43267977
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
2-[(2-bromophenyl)methoxy]-2-(2-fluorophenyl)-N-methylethanamine
CID 82831669
2-(2-bromophenyl)-1-(4-methoxy-2-methylphenyl)ethanol
CID 65313400
1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene
CID 71384437

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
The IUPAC name of 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene (CID 114774919) is 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene.
What is the SMILES notation for 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
The canonical SMILES for 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene is COc1ccc(C(CI)OCc2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
The InChIKey is GDDWDKWIMOYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrIO2/c1-19-14-8-6-12(7-9-14)16(10-18)20-11-13-4-2-3-5-15(13)17/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene?
1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene has a molecular weight of 447.11 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[[2-iodo-1-(4-methoxyphenyl)ethoxy]methyl]benzene is sourced from PubChem (CID 114774919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).