1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene

C21H19IO2 — CID 25223171

IUPAC1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
SMILESICCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C21H19IO2/c22-15-5-7-17-6-4-10-21(16-17)24-20-13-11-19(12-14-20)23-18-8-2-1-3-9-18/h1-4,6,8-14,16H,5,7,15H2
InChIKeyBWOVQOOWBMQSDU-UHFFFAOYSA-N
MW430.29 g/mol
LogP6.64
Rot. Bonds7

About 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene

1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene (PubChem CID 25223171) has the molecular formula C21H19IO2 and a molecular weight of 430.29 g/mol. Its IUPAC name is 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene.

Molecular Properties

Compound Name1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
PubChem CID25223171
Molecular FormulaC21H19IO2
Molecular Weight430.29 g/mol
Exact Mass430.04
IUPAC Name1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
SMILESICCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C21H19IO2/c22-15-5-7-17-6-4-10-21(16-17)24-20-13-11-19(12-14-20)23-18-8-2-1-3-9-18/h1-4,6,8-14,16H,5,7,15H2
InChIKeyBWOVQOOWBMQSDU-UHFFFAOYSA-N
XLogP6.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 56.64
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 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene 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-iodopropyl)-3-(4-propylphenoxy)benzene
CID 25223077
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
1,2-difluoro-4-[3-(3-iodopropyl)phenoxy]benzene
CID 25223173
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-(3-chloropropyl)-3-phenoxybenzene
CID 14030253
1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395
5-(3-phenoxyphenyl)pentan-1-amine
CID 175525700
6-(3-phenoxyphenyl)hexan-1-ol
CID 70473652
1-(4-cyclopropylbutyl)-3-phenoxybenzene
CID 150391471
N-[3-(3-phenoxyphenyl)propyl]nitrous amide
CID 19736886
1-(5-fluoro-4-methylpentyl)-3-phenoxybenzene
CID 151721910
1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene?
The IUPAC name of 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene (CID 25223171) is 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene.
What is the SMILES notation for 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene?
The canonical SMILES for 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene is ICCCc1cccc(Oc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene?
The InChIKey is BWOVQOOWBMQSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IO2/c22-15-5-7-17-6-4-10-21(16-17)24-20-13-11-19(12-14-20)23-18-8-2-1-3-9-18/h1-4,6,8-14,16H,5,7,15H2.
What are the key properties of 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene?
1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene has a molecular weight of 430.29 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene is sourced from PubChem (CID 25223171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).