4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene

C17H18BrIO2 — CID 63442066

IUPAC4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(I)cc2)cc1OCC
InChIInChI=1S/C17H18BrIO2/c1-3-20-15-10-7-13(11-16(15)21-4-2)17(18)12-5-8-14(19)9-6-12/h5-11,17H,3-4H2,1-2H3
InChIKeyBVQBPZVIFIZWRA-UHFFFAOYSA-N
MW461.14 g/mol
LogP5.57
Rot. Bonds6

About 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene

4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene (PubChem CID 63442066) has the molecular formula C17H18BrIO2 and a molecular weight of 461.14 g/mol. Its IUPAC name is 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
PubChem CID63442066
Molecular FormulaC17H18BrIO2
Molecular Weight461.14 g/mol
Exact Mass459.95
IUPAC Name4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)c2ccc(I)cc2)cc1OCC
InChIInChI=1S/C17H18BrIO2/c1-3-20-15-10-7-13(11-16(15)21-4-2)17(18)12-5-8-14(19)9-6-12/h5-11,17H,3-4H2,1-2H3
InChIKeyBVQBPZVIFIZWRA-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.14
LogP ≤ 55.57
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-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene
CID 63437226
4-[bromo-(4-iodophenyl)methyl]-1,2-diethylbenzene
CID 113319229
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
4-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,2-diethoxybenzene
CID 79660552
2-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447968
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
4-(bromomethyl)-2-ethoxy-1-[(4-iodophenyl)methoxy]benzene
CID 65479456
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene?
The IUPAC name of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene (CID 63442066) is 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene.
What is the SMILES notation for 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene?
The canonical SMILES for 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene is CCOc1ccc(C(Br)c2ccc(I)cc2)cc1OCC.
What is the InChIKey of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene?
The InChIKey is BVQBPZVIFIZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrIO2/c1-3-20-15-10-7-13(11-16(15)21-4-2)17(18)12-5-8-14(19)9-6-12/h5-11,17H,3-4H2,1-2H3.
What are the key properties of 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene?
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene has a molecular weight of 461.14 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene is sourced from PubChem (CID 63442066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).