[2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite

C31H46INO2 — CID 174323115

IUPAC[2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccccc2)ccc1OI
InChIInChI=1S/C31H46INO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-31(34)29-26-28(23-24-30(29)35-32)27-21-18-17-19-22-27/h17-19,21-24,26H,2-16,20,25H2,1H3,(H,33,34)
InChIKeyJYGIEJVIAUKHPD-UHFFFAOYSA-N
MW591.62 g/mol
LogP10.07
Rot. Bonds20

About [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite

[2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite (PubChem CID 174323115) has the molecular formula C31H46INO2 and a molecular weight of 591.62 g/mol. Its IUPAC name is [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite.

Molecular Properties

Compound Name[2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite
PubChem CID174323115
Molecular FormulaC31H46INO2
Molecular Weight591.62 g/mol
Exact Mass591.26
IUPAC Name[2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite
SMILESCCCCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccccc2)ccc1OI
InChIInChI=1S/C31H46INO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-31(34)29-26-28(23-24-30(29)35-32)27-21-18-17-19-22-27/h17-19,21-24,26H,2-16,20,25H2,1H3,(H,33,34)
InChIKeyJYGIEJVIAUKHPD-UHFFFAOYSA-N
XLogP10.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-acetamidobutyl)-2-methoxy-5-phenylbenzamide
CID 110609817
N-(3-acetamidopropyl)-2-methoxy-5-phenylbenzamide
CID 110630734
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
4,6-bis(hexylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 156689040
2-methoxy-N-tridecylbenzamide
CID 139819873
N-[2-(dimethylamino)ethyl]-2-methoxy-5-phenylbenzamide
CID 110408034
N-butyl-4-phenylbenzamide
CID 3637649
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
5-bromo-N-heptyl-2-methoxybenzamide
CID 17094234
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
N-hexyl-2-methylbenzamide
CID 3017102

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite?
The IUPAC name of [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite (CID 174323115) is [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite.
What is the SMILES notation for [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite?
The canonical SMILES for [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite is CCCCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccccc2)ccc1OI.
What is the InChIKey of [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite?
The InChIKey is JYGIEJVIAUKHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46INO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-31(34)29-26-28(23-24-30(29)35-32)27-21-18-17-19-22-27/h17-19,21-24,26H,2-16,20,25H2,1H3,(H,33,34).
What are the key properties of [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite?
[2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite has a molecular weight of 591.62 g/mol, XLogP of 10.07, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyl)-4-phenylphenyl] hypoiodite is sourced from PubChem (CID 174323115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).