[2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite

C27H44INO3 — CID 174418841

IUPAC[2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OI)c(C(=O)NC(C)=O)c1
InChIInChI=1S/C27H44INO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-26(32-28)25(22-24)27(31)29-23(2)30/h20-22H,3-19H2,1-2H3,(H,29,30,31)
InChIKeyJIQLHSBBXJAOCT-UHFFFAOYSA-N
MW557.56 g/mol
LogP8.50
Rot. Bonds19

About [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite

[2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite (PubChem CID 174418841) has the molecular formula C27H44INO3 and a molecular weight of 557.56 g/mol. Its IUPAC name is [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite.

Molecular Properties

Compound Name[2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite
PubChem CID174418841
Molecular FormulaC27H44INO3
Molecular Weight557.56 g/mol
Exact Mass557.24
IUPAC Name[2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite
SMILESCCCCCCCCCCCCCCCCCCc1ccc(OI)c(C(=O)NC(C)=O)c1
InChIInChI=1S/C27H44INO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-26(32-28)25(22-24)27(31)29-23(2)30/h20-22H,3-19H2,1-2H3,(H,29,30,31)
InChIKeyJIQLHSBBXJAOCT-UHFFFAOYSA-N
XLogP8.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-2-iodyl-5-octadecylbenzamide
CID 23357939
[2-(acetylcarbamoyl)-4-hydroxyphenyl] hypoiodite
CID 174307517
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
5-dodecyl-2-sulfooxybenzoic acid
CID 19779159
N-acetyl-3-octadec-7-enylbenzamide
CID 142668862
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
[2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite
CID 174323115
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981

Frequently Asked Questions

What is the IUPAC name of [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite?
The IUPAC name of [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite (CID 174418841) is [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite.
What is the SMILES notation for [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite?
The canonical SMILES for [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite is CCCCCCCCCCCCCCCCCCc1ccc(OI)c(C(=O)NC(C)=O)c1.
What is the InChIKey of [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite?
The InChIKey is JIQLHSBBXJAOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44INO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-26(32-28)25(22-24)27(31)29-23(2)30/h20-22H,3-19H2,1-2H3,(H,29,30,31).
What are the key properties of [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite?
[2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite has a molecular weight of 557.56 g/mol, XLogP of 8.50, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite is sourced from PubChem (CID 174418841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).