[2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium

C36H40IN2O4+ — CID 122378806

IUPAC[2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium
SMILESCc1cc(C)c(NC(=O)[C@@H](C)Oc2cccc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2[I+]c2ccccc2)c(C)c1
InChIInChI=1S/C36H39IN2O4/c1-21-17-23(3)33(24(4)18-21)38-35(40)27(7)42-30-15-12-16-31(32(30)37-29-13-10-9-11-14-29)43-28(8)36(41)39-34-25(5)19-22(2)20-26(34)6/h9-20,27-28H,1-8H3,(H-,38,39,40,41)/p+1/t27-,28-/m1/s1
InChIKeyZMRTZLUVFPIKLL-VSGBNLITSA-O
MW691.63 g/mol
LogP4.48
Rot. Bonds10

About [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium

[2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium (PubChem CID 122378806) has the molecular formula C36H40IN2O4+ and a molecular weight of 691.63 g/mol. Its IUPAC name is [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium.

Molecular Properties

Compound Name[2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium
PubChem CID122378806
Molecular FormulaC36H40IN2O4+
Molecular Weight691.63 g/mol
Exact Mass691.20
IUPAC Name[2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium
SMILESCc1cc(C)c(NC(=O)[C@@H](C)Oc2cccc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2[I+]c2ccccc2)c(C)c1
InChIInChI=1S/C36H39IN2O4/c1-21-17-23(3)33(24(4)18-21)38-35(40)27(7)42-30-15-12-16-31(32(30)37-29-13-10-9-11-14-29)43-28(8)36(41)39-34-25(5)19-22(2)20-26(34)6/h9-20,27-28H,1-8H3,(H-,38,39,40,41)/p+1/t27-,28-/m1/s1
InChIKeyZMRTZLUVFPIKLL-VSGBNLITSA-O
XLogP4.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.63
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837680
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 837681
2-(2,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 4944710
(2R)-2-[2-iodo-5-methyl-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide
CID 52916896
2-(3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 53266252
(2S)-2-(4-fluorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 26074940
(2S)-N-(2,6-dimethylphenyl)-2-(2-ethoxyphenoxy)propanamide
CID 40872944
(2S)-2-(4-chlorophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 8760048
(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019898
(2S)-N-(2-methyl-6-propan-2-ylphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 38017144
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564

Frequently Asked Questions

What is the IUPAC name of [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium?
The IUPAC name of [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium (CID 122378806) is [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium.
What is the SMILES notation for [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium?
The canonical SMILES for [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium is Cc1cc(C)c(NC(=O)[C@@H](C)Oc2cccc(O[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)c2[I+]c2ccccc2)c(C)c1.
What is the InChIKey of [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium?
The InChIKey is ZMRTZLUVFPIKLL-VSGBNLITSA-O. The full InChI is InChI=1S/C36H39IN2O4/c1-21-17-23(3)33(24(4)18-21)38-35(40)27(7)42-30-15-12-16-31(32(30)37-29-13-10-9-11-14-29)43-28(8)36(41)39-34-25(5)19-22(2)20-26(34)6/h9-20,27-28H,1-8H3,(H-,38,39,40,41)/p+1/t27-,28-/m1/s1.
What are the key properties of [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium?
[2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium has a molecular weight of 691.63 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis[[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxy]phenyl]-phenyliodanium is sourced from PubChem (CID 122378806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).