N-acetyl-2-iodyl-5-octadecylbenzamide

C27H44INO4 — CID 23357939

IUPACN-acetyl-2-iodyl-5-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCc1ccc(I(=O)=O)c(C(=O)NC(C)=O)c1
InChIInChI=1S/C27H44INO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-26(28(32)33)25(22-24)27(31)29-23(2)30/h20-22H,3-19H2,1-2H3,(H,29,30,31)
InChIKeyNMLCXMDLPKKBDR-UHFFFAOYSA-N
MW573.56 g/mol
LogP8.13
Rot. Bonds19

About N-acetyl-2-iodyl-5-octadecylbenzamide

N-acetyl-2-iodyl-5-octadecylbenzamide (PubChem CID 23357939) has the molecular formula C27H44INO4 and a molecular weight of 573.56 g/mol. Its IUPAC name is N-acetyl-2-iodyl-5-octadecylbenzamide.

Molecular Properties

Compound NameN-acetyl-2-iodyl-5-octadecylbenzamide
PubChem CID23357939
Molecular FormulaC27H44INO4
Molecular Weight573.56 g/mol
Exact Mass573.23
IUPAC NameN-acetyl-2-iodyl-5-octadecylbenzamide
SMILESCCCCCCCCCCCCCCCCCCc1ccc(I(=O)=O)c(C(=O)NC(C)=O)c1
InChIInChI=1S/C27H44INO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-26(28(32)33)25(22-24)27(31)29-23(2)30/h20-22H,3-19H2,1-2H3,(H,29,30,31)
InChIKeyNMLCXMDLPKKBDR-UHFFFAOYSA-N
XLogP8.13
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.56
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-(acetylcarbamoyl)-4-octadecylphenyl] hypoiodite
CID 174418841
N-acetyl-3-octadec-7-enylbenzamide
CID 142668862
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
disodium;4-dodecylphthalate
CID 158613546
disodium;4-octylphthalate
CID 101286981
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
5-hexyl-2-(methylamino)benzoic acid
CID 142177835
2-acetyl-4-dodecylbenzenesulfonic acid
CID 87622601
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-iodyl-5-octadecylbenzamide?
The IUPAC name of N-acetyl-2-iodyl-5-octadecylbenzamide (CID 23357939) is N-acetyl-2-iodyl-5-octadecylbenzamide.
What is the SMILES notation for N-acetyl-2-iodyl-5-octadecylbenzamide?
The canonical SMILES for N-acetyl-2-iodyl-5-octadecylbenzamide is CCCCCCCCCCCCCCCCCCc1ccc(I(=O)=O)c(C(=O)NC(C)=O)c1.
What is the InChIKey of N-acetyl-2-iodyl-5-octadecylbenzamide?
The InChIKey is NMLCXMDLPKKBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44INO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-26(28(32)33)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 N-acetyl-2-iodyl-5-octadecylbenzamide?
N-acetyl-2-iodyl-5-octadecylbenzamide has a molecular weight of 573.56 g/mol, XLogP of 8.13, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-iodyl-5-octadecylbenzamide is sourced from PubChem (CID 23357939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).