2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene

C16H15Br2IO — CID 104662149

IUPAC2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)c2ccc(I)cc2)cc1Br
InChIInChI=1S/C16H15Br2IO/c1-2-9-20-15-8-5-12(10-14(15)17)16(18)11-3-6-13(19)7-4-11/h3-8,10,16H,2,9H2,1H3
InChIKeyCZJJNHWUUPALPV-UHFFFAOYSA-N
MW510.01 g/mol
LogP6.33
Rot. Bonds5

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

2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene (PubChem CID 104662149) has the molecular formula C16H15Br2IO and a molecular weight of 510.01 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
PubChem CID104662149
Molecular FormulaC16H15Br2IO
Molecular Weight510.01 g/mol
Exact Mass507.85
IUPAC Name2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
SMILESCCCOc1ccc(C(Br)c2ccc(I)cc2)cc1Br
InChIInChI=1S/C16H15Br2IO/c1-2-9-20-15-8-5-12(10-14(15)17)16(18)11-3-6-13(19)7-4-11/h3-8,10,16H,2,9H2,1H3
InChIKeyCZJJNHWUUPALPV-UHFFFAOYSA-N
XLogP6.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.01
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
CID 104657896
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
4-[bromo-(4-iodophenyl)methyl]-1,2-diethoxybenzene
CID 63442066
2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
CID 104662068
3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
CID 104662177
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
CID 104662049
5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
CID 104662133
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene?
The IUPAC name of 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene (CID 104662149) is 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene is CCCOc1ccc(C(Br)c2ccc(I)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene?
The InChIKey is CZJJNHWUUPALPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2IO/c1-2-9-20-15-8-5-12(10-14(15)17)16(18)11-3-6-13(19)7-4-11/h3-8,10,16H,2,9H2,1H3.
What are the key properties of 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene?
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene has a molecular weight of 510.01 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene is sourced from PubChem (CID 104662149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).