1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol

C22H28INO2 — CID 54201611

IUPAC1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(O)(COc1ccc(-c2ccccc2I)cc1)CN1CCCCCC1
InChIInChI=1S/C22H28INO2/c1-22(25,16-24-14-6-2-3-7-15-24)17-26-19-12-10-18(11-13-19)20-8-4-5-9-21(20)23/h4-5,8-13,25H,2-3,6-7,14-17H2,1H3
InChIKeyPPQOKYDCDNOJSC-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.96
Rot. Bonds6

About 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol

1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 54201611) has the molecular formula C22H28INO2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol
PubChem CID54201611
Molecular FormulaC22H28INO2
Molecular Weight465.38 g/mol
Exact Mass465.12
IUPAC Name1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(O)(COc1ccc(-c2ccccc2I)cc1)CN1CCCCCC1
InChIInChI=1S/C22H28INO2/c1-22(25,16-24-14-6-2-3-7-15-24)17-26-19-12-10-18(11-13-19)20-8-4-5-9-21(20)23/h4-5,8-13,25H,2-3,6-7,14-17H2,1H3
InChIKeyPPQOKYDCDNOJSC-UHFFFAOYSA-N
XLogP4.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol (CID 54201611) is 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol is CC(O)(COc1ccc(-c2ccccc2I)cc1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol?
The InChIKey is PPQOKYDCDNOJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28INO2/c1-22(25,16-24-14-6-2-3-7-15-24)17-26-19-12-10-18(11-13-19)20-8-4-5-9-21(20)23/h4-5,8-13,25H,2-3,6-7,14-17H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol?
1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 465.38 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-(2-iodophenyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 54201611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).