[[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate

C44H47IO6 — CID 154601301

IUPAC[[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate
SMILESC=Cc1ccc(OC23CC4CC(C2)CC(C(=O)OI(OC(=O)C25CC6CC(CC(Oc7ccc(C=C)cc7)(C6)C2)C5)c2ccccc2)(C4)C3)cc1
InChIInChI=1S/C44H47IO6/c1-3-30-10-14-37(15-11-30)48-43-24-32-18-33(25-43)21-41(20-32,28-43)39(46)50-45(36-8-6-5-7-9-36)51-40(47)42-22-34-19-35(23-42)27-44(26-34,29-42)49-38-16-12-31(4-2)13-17-38/h3-17,32-35H,1-2,18-29H2
InChIKeyMGZXOJIRDXVYLD-UHFFFAOYSA-N
MW798.76 g/mol
LogP10.40
Rot. Bonds11

About [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate

[[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate (PubChem CID 154601301) has the molecular formula C44H47IO6 and a molecular weight of 798.76 g/mol. Its IUPAC name is [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name[[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate
PubChem CID154601301
Molecular FormulaC44H47IO6
Molecular Weight798.76 g/mol
Exact Mass798.24
IUPAC Name[[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate
SMILESC=Cc1ccc(OC23CC4CC(C2)CC(C(=O)OI(OC(=O)C25CC6CC(CC(Oc7ccc(C=C)cc7)(C6)C2)C5)c2ccccc2)(C4)C3)cc1
InChIInChI=1S/C44H47IO6/c1-3-30-10-14-37(15-11-30)48-43-24-32-18-33(25-43)21-41(20-32,28-43)39(46)50-45(36-8-6-5-7-9-36)51-40(47)42-22-34-19-35(23-42)27-44(26-34,29-42)49-38-16-12-31(4-2)13-17-38/h3-17,32-35H,1-2,18-29H2
InChIKeyMGZXOJIRDXVYLD-UHFFFAOYSA-N
XLogP10.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.76
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 154601293
[phenyl-[2-(4-prop-1-en-2-ylbenzoyl)oxyethoxycarbonyloxy]-λ3-iodanyl] adamantane-1-carboxylate
CID 149344448
2-cyclohexylpropan-2-yl 3-(4-propan-2-ylphenoxy)adamantane-1-carboxylate
CID 90349117
[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 158216154
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
1-[1-(4-ethenylphenoxy)ethoxy]adamantane
CID 59227044
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] adamantane-1-carboxylate
CID 39112941
ethyl 1-[3-(4-ethenylphenoxy)-3-oxoprop-1-en-2-yl]-3-phenylbicyclo[3.1.0]hexane-3-carboxylate
CID 58689535
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515
dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
CID 159532347
[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate
CID 88764230
N-[4-(1-adamantyloxy)phenyl]-N-methyl-2-phenylacetamide
CID 12510300

Frequently Asked Questions

What is the IUPAC name of [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate?
The IUPAC name of [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate (CID 154601301) is [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate.
What is the SMILES notation for [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate?
The canonical SMILES for [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate is C=Cc1ccc(OC23CC4CC(C2)CC(C(=O)OI(OC(=O)C25CC6CC(CC(Oc7ccc(C=C)cc7)(C6)C2)C5)c2ccccc2)(C4)C3)cc1.
What is the InChIKey of [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate?
The InChIKey is MGZXOJIRDXVYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47IO6/c1-3-30-10-14-37(15-11-30)48-43-24-32-18-33(25-43)21-41(20-32,28-43)39(46)50-45(36-8-6-5-7-9-36)51-40(47)42-22-34-19-35(23-42)27-44(26-34,29-42)49-38-16-12-31(4-2)13-17-38/h3-17,32-35H,1-2,18-29H2.
What are the key properties of [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate?
[[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate has a molecular weight of 798.76 g/mol, XLogP of 10.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(4-ethenylphenoxy)adamantane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(4-ethenylphenoxy)adamantane-1-carboxylate is sourced from PubChem (CID 154601301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).