4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene

C16H16BrIO2 — CID 65479456

IUPAC4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene
SMILESCCOc1cc(CBr)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C16H16BrIO2/c1-2-19-16-9-13(10-17)5-8-15(16)20-11-12-3-6-14(18)7-4-12/h3-9H,2,10-11H2,1H3
InChIKeyILALPNUQDKTKLD-UHFFFAOYSA-N
MW447.11 g/mol
LogP5.16
Rot. Bonds6

About 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene

4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene (PubChem CID 65479456) has the molecular formula C16H16BrIO2 and a molecular weight of 447.11 g/mol. Its IUPAC name is 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene
PubChem CID65479456
Molecular FormulaC16H16BrIO2
Molecular Weight447.11 g/mol
Exact Mass445.94
IUPAC Name4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene
SMILESCCOc1cc(CBr)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C16H16BrIO2/c1-2-19-16-9-13(10-17)5-8-15(16)20-11-12-3-6-14(18)7-4-12/h3-9H,2,10-11H2,1H3
InChIKeyILALPNUQDKTKLD-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
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

4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-ethoxybenzene
CID 43324667
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
3-ethoxy-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 43826418
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-ethoxybenzene
CID 43324658
1-[[4-(bromomethyl)-2-ethoxyphenoxy]methyl]-2,4-dichlorobenzene
CID 43324659
[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methanamine
CID 60878481
1-[[4-(bromomethyl)-2-ethoxyphenoxy]methyl]-2,3-dichlorobenzene
CID 107306903
4-(bromomethyl)-1-[(4-bromophenyl)methoxy]-2-methoxybenzene
CID 43141748
4-(bromomethyl)-1-iodo-2-phenylmethoxybenzene
CID 73333847
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
CID 63442066
4-(bromomethyl)-1-methoxy-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 43324734

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene?
The IUPAC name of 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene (CID 65479456) is 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene.
What is the SMILES notation for 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene?
The canonical SMILES for 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene is CCOc1cc(CBr)ccc1OCc1ccc(I)cc1.
What is the InChIKey of 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene?
The InChIKey is ILALPNUQDKTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrIO2/c1-2-19-16-9-13(10-17)5-8-15(16)20-11-12-3-6-14(18)7-4-12/h3-9H,2,10-11H2,1H3.
What are the key properties of 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene?
4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene has a molecular weight of 447.11 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene is sourced from PubChem (CID 65479456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).