[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium

C20H22IO3+ — CID 89022191

IUPAC[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium
SMILESCC1(OC(=O)Oc2ccc([I+]c3ccccc3)cc2)CCCCC1
InChIInChI=1S/C20H22IO3/c1-20(14-6-3-7-15-20)24-19(22)23-18-12-10-17(11-13-18)21-16-8-4-2-5-9-16/h2,4-5,8-13H,3,6-7,14-15H2,1H3/q+1
InChIKeySIYNZBAYOYCMTI-UHFFFAOYSA-N
MW437.30 g/mol
LogP2.05
Rot. Bonds4

About [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium

[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium (PubChem CID 89022191) has the molecular formula C20H22IO3+ and a molecular weight of 437.30 g/mol. Its IUPAC name is [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium.

Molecular Properties

Compound Name[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium
PubChem CID89022191
Molecular FormulaC20H22IO3+
Molecular Weight437.30 g/mol
Exact Mass437.06
IUPAC Name[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium
SMILESCC1(OC(=O)Oc2ccc([I+]c3ccccc3)cc2)CCCCC1
InChIInChI=1S/C20H22IO3/c1-20(14-6-3-7-15-20)24-19(22)23-18-12-10-17(11-13-18)21-16-8-4-2-5-9-16/h2,4-5,8-13H,3,6-7,14-15H2,1H3/q+1
InChIKeySIYNZBAYOYCMTI-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 52.05
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 [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium?
The IUPAC name of [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium (CID 89022191) is [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium.
What is the SMILES notation for [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium?
The canonical SMILES for [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium is CC1(OC(=O)Oc2ccc([I+]c3ccccc3)cc2)CCCCC1.
What is the InChIKey of [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium?
The InChIKey is SIYNZBAYOYCMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IO3/c1-20(14-6-3-7-15-20)24-19(22)23-18-12-10-17(11-13-18)21-16-8-4-2-5-9-16/h2,4-5,8-13H,3,6-7,14-15H2,1H3/q+1.
What are the key properties of [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium?
[4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium has a molecular weight of 437.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylcyclohexyl)oxycarbonyloxyphenyl]-phenyliodanium is sourced from PubChem (CID 89022191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).