1-(3-bromo-2-phenylpropoxy)-3-iodobenzene

C15H14BrIO — CID 65015847

IUPAC1-(3-bromo-2-phenylpropoxy)-3-iodobenzene
SMILESBrCC(COc1cccc(I)c1)c1ccccc1
InChIInChI=1S/C15H14BrIO/c16-10-13(12-5-2-1-3-6-12)11-18-15-8-4-7-14(17)9-15/h1-9,13H,10-11H2
InChIKeyZDCGPJDYLAHLDP-UHFFFAOYSA-N
MW417.08 g/mol
LogP4.85
Rot. Bonds5

About 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene

1-(3-bromo-2-phenylpropoxy)-3-iodobenzene (PubChem CID 65015847) has the molecular formula C15H14BrIO and a molecular weight of 417.08 g/mol. Its IUPAC name is 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene.

Molecular Properties

Compound Name1-(3-bromo-2-phenylpropoxy)-3-iodobenzene
PubChem CID65015847
Molecular FormulaC15H14BrIO
Molecular Weight417.08 g/mol
Exact Mass415.93
IUPAC Name1-(3-bromo-2-phenylpropoxy)-3-iodobenzene
SMILESBrCC(COc1cccc(I)c1)c1ccccc1
InChIInChI=1S/C15H14BrIO/c16-10-13(12-5-2-1-3-6-12)11-18-15-8-4-7-14(17)9-15/h1-9,13H,10-11H2
InChIKeyZDCGPJDYLAHLDP-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.08
LogP ≤ 54.85
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'}

Analyze 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene 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

1-(3-bromo-2-phenylpropoxy)-3-ethylbenzene
CID 65016153
4-(3-bromo-2-phenylpropoxy)-1,2-difluorobenzene
CID 65015849
N-[3-(3-bromo-2-phenylpropoxy)phenyl]acetamide
CID 65016573
1-bromo-4-(3-bromo-2-phenylpropoxy)-2-fluorobenzene
CID 65203700
1-(3-bromo-2-phenylpropoxy)-4-ethylbenzene
CID 65014507
1-(3-bromo-2-phenylpropoxy)naphthalene
CID 65014508
1-[4-(3-bromo-2-phenylpropoxy)-2-fluorophenyl]ethanone
CID 107715571
2-(3-iodophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7694493
1-chloro-3-(2-phenylbutoxy)benzene
CID 70672799
3-(3-iodophenoxy)-2-methylpropanamide
CID 61400057
methyl 4-(3-bromo-2-phenylpropoxy)benzoate
CID 65016525
(1-bromo-5-phenoxypentan-2-yl)benzene
CID 66042259

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene?
The IUPAC name of 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene (CID 65015847) is 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene.
What is the SMILES notation for 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene?
The canonical SMILES for 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene is BrCC(COc1cccc(I)c1)c1ccccc1.
What is the InChIKey of 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene?
The InChIKey is ZDCGPJDYLAHLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIO/c16-10-13(12-5-2-1-3-6-12)11-18-15-8-4-7-14(17)9-15/h1-9,13H,10-11H2.
What are the key properties of 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene?
1-(3-bromo-2-phenylpropoxy)-3-iodobenzene has a molecular weight of 417.08 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-phenylpropoxy)-3-iodobenzene is sourced from PubChem (CID 65015847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).