2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate

C22H26IO3- — CID 59503183

IUPAC2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate
SMILESCC(C)(OC(=O)Oc1ccc([I-]c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C22H26IO3/c1-22(2,17-9-5-3-6-10-17)26-21(24)25-20-15-13-19(14-16-20)23-18-11-7-4-8-12-18/h4,7-8,11-17H,3,5-6,9-10H2,1-2H3/q-1
InChIKeyZDQYNDRQRYJDJA-UHFFFAOYSA-N
MW465.35 g/mol
LogP2.69
Rot. Bonds5

About 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate

2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate (PubChem CID 59503183) has the molecular formula C22H26IO3- and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate
PubChem CID59503183
Molecular FormulaC22H26IO3-
Molecular Weight465.35 g/mol
Exact Mass465.09
IUPAC Name2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate
SMILESCC(C)(OC(=O)Oc1ccc([I-]c2ccccc2)cc1)C1CCCCC1
InChIInChI=1S/C22H26IO3/c1-22(2,17-9-5-3-6-10-17)26-21(24)25-20-15-13-19(14-16-20)23-18-11-7-4-8-12-18/h4,7-8,11-17H,3,5-6,9-10H2,1-2H3/q-1
InChIKeyZDQYNDRQRYJDJA-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate?
The IUPAC name of 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate (CID 59503183) is 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate?
The canonical SMILES for 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate is CC(C)(OC(=O)Oc1ccc([I-]c2ccccc2)cc1)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate?
The InChIKey is ZDQYNDRQRYJDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IO3/c1-22(2,17-9-5-3-6-10-17)26-21(24)25-20-15-13-19(14-16-20)23-18-11-7-4-8-12-18/h4,7-8,11-17H,3,5-6,9-10H2,1-2H3/q-1.
What are the key properties of 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate?
2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate has a molecular weight of 465.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl (4-phenyliodanuidylphenyl) carbonate is sourced from PubChem (CID 59503183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).