4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene

C17H17Br2IO2 — CID 154289347

IUPAC4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene
SMILESCOc1ccc(Oc2ccc(C(Br)(Br)I)cc2)cc1C(C)C
InChIInChI=1S/C17H17Br2IO2/c1-11(2)15-10-14(8-9-16(15)21-3)22-13-6-4-12(5-7-13)17(18,19)20/h4-11H,1-3H3
InChIKeyKPIACGKBBCQFTG-UHFFFAOYSA-N
MW540.03 g/mol
LogP6.95
Rot. Bonds5

About 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene

4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene (PubChem CID 154289347) has the molecular formula C17H17Br2IO2 and a molecular weight of 540.03 g/mol. Its IUPAC name is 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene
PubChem CID154289347
Molecular FormulaC17H17Br2IO2
Molecular Weight540.03 g/mol
Exact Mass537.86
IUPAC Name4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene
SMILESCOc1ccc(Oc2ccc(C(Br)(Br)I)cc2)cc1C(C)C
InChIInChI=1S/C17H17Br2IO2/c1-11(2)15-10-14(8-9-16(15)21-3)22-13-6-4-12(5-7-13)17(18,19)20/h4-11H,1-3H3
InChIKeyKPIACGKBBCQFTG-UHFFFAOYSA-N
XLogP6.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.03
LogP ≤ 56.95
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'}

Analyze 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
4-(4-methoxy-3-propan-2-ylphenoxy)-N,3,5-trimethylaniline
CID 11779514
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
4-[4-[2-[4-(4-aminophenoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]aniline
CID 22908520
N'-[2-(4-methoxy-3-propan-2-ylphenyl)-2-methylpropyl]-N-methylmethanediamine
CID 115227470
1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
CID 91056227
(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171208716
1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene
CID 177076526
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
ethane;4-ethyl-1-methoxy-2-propan-2-ylbenzene
CID 142904344
1-(5-tert-butyl-2-methoxyphenyl)ethanethiol
CID 116866684
4-(4-tert-butylphenoxy)-2-methoxyaniline
CID 63675564

Frequently Asked Questions

What is the IUPAC name of 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene?
The IUPAC name of 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene (CID 154289347) is 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene.
What is the SMILES notation for 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene?
The canonical SMILES for 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene is COc1ccc(Oc2ccc(C(Br)(Br)I)cc2)cc1C(C)C.
What is the InChIKey of 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene?
The InChIKey is KPIACGKBBCQFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2IO2/c1-11(2)15-10-14(8-9-16(15)21-3)22-13-6-4-12(5-7-13)17(18,19)20/h4-11H,1-3H3.
What are the key properties of 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene?
4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene has a molecular weight of 540.03 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene is sourced from PubChem (CID 154289347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).