N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone

C24H16I7NO3 — CID 158051419

IUPACN-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone
SMILESCC(=O)c1cc(I)c(I)c(I)c1.CC(=O)c1cc(I)c(NC(=O)c2cc(C)c(I)c(I)c2)c(I)c1
InChIInChI=1S/C16H11I4NO2.C8H5I3O/c1-7-3-10(6-11(17)14(7)20)16(23)21-15-12(18)4-9(8(2)22)5-13(15)19;1-4(12)5-2-6(9)8(11)7(10)3-5/h3-6H,1-2H3,(H,21,23);2-3H,1H3
InChIKeyFJNLHIIZRVIRBG-UHFFFAOYSA-N
MW1254.72 g/mol
LogP9.57
Rot. Bonds4

About N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone

N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone (PubChem CID 158051419) has the molecular formula C24H16I7NO3 and a molecular weight of 1254.72 g/mol. Its IUPAC name is N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone.

Molecular Properties

Compound NameN-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone
PubChem CID158051419
Molecular FormulaC24H16I7NO3
Molecular Weight1254.72 g/mol
Exact Mass1254.44
IUPAC NameN-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone
SMILESCC(=O)c1cc(I)c(I)c(I)c1.CC(=O)c1cc(I)c(NC(=O)c2cc(C)c(I)c(I)c2)c(I)c1
InChIInChI=1S/C16H11I4NO2.C8H5I3O/c1-7-3-10(6-11(17)14(7)20)16(23)21-15-12(18)4-9(8(2)22)5-13(15)19;1-4(12)5-2-6(9)8(11)7(10)3-5/h3-6H,1-2H3,(H,21,23);2-3H,1H3
InChIKeyFJNLHIIZRVIRBG-UHFFFAOYSA-N
XLogP9.57
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.72
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone
CID 171025847
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
4-acetyl-2-iodo-6-methylbenzonitrile
CID 171025349
5-acetyl-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 144544324
3,5-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 918543
dimethyl 5-[[3,5-bis[[2,4,6-triiodo-3,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylate
CID 118041661
4-iodo-N-(2,4,6-triiodophenyl)benzamide
CID 63525460
3-bromo-5-methyl-N-(2,4,6-trimethylphenyl)benzamide
CID 104851725
3,5-dichloro-N-(3-iodo-4-methylphenyl)benzamide
CID 7925565
N-(2-ethyl-6-methylphenyl)-3-iodo-4-methylbenzamide
CID 4936097
4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid
CID 3027490
N-(3-acetylphenyl)-3,5-dimethylbenzamide
CID 969392

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone?
The IUPAC name of N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone (CID 158051419) is N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone.
What is the SMILES notation for N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone?
The canonical SMILES for N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone is CC(=O)c1cc(I)c(I)c(I)c1.CC(=O)c1cc(I)c(NC(=O)c2cc(C)c(I)c(I)c2)c(I)c1.
What is the InChIKey of N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone?
The InChIKey is FJNLHIIZRVIRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11I4NO2.C8H5I3O/c1-7-3-10(6-11(17)14(7)20)16(23)21-15-12(18)4-9(8(2)22)5-13(15)19;1-4(12)5-2-6(9)8(11)7(10)3-5/h3-6H,1-2H3,(H,21,23);2-3H,1H3.
What are the key properties of N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone?
N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone has a molecular weight of 1254.72 g/mol, XLogP of 9.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-2,6-diiodophenyl)-3,4-diiodo-5-methylbenzamide;1-(3,4,5-triiodophenyl)ethanone is sourced from PubChem (CID 158051419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).