2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C19H20I2N2O3 — CID 136695790

IUPAC2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C/c2cc(I)cc(I)c2O)cc1
InChIInChI=1S/C19H20I2N2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(20)9-17(21)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+/t12-/m1/s1
InChIKeyZJUBZXGAMFFUEV-OWGFIJSYSA-N
MW578.19 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 136695790) has the molecular formula C19H20I2N2O3 and a molecular weight of 578.19 g/mol. Its IUPAC name is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
PubChem CID136695790
Molecular FormulaC19H20I2N2O3
Molecular Weight578.19 g/mol
Exact Mass577.96
IUPAC Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C/c2cc(I)cc(I)c2O)cc1
InChIInChI=1S/C19H20I2N2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(20)9-17(21)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+/t12-/m1/s1
InChIKeyZJUBZXGAMFFUEV-OWGFIJSYSA-N
XLogP4.64
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.19
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide
CID 135925942
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-[4-[(2S)-butan-2-yl]phenoxy]acetamide
CID 136695784
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579232
N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 135479567
2-(4-butan-2-ylphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135644121
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135905897
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135642449
N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 136748235
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 7368753
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 136695790) is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is CC[C@@H](C)c1ccc(OCC(=O)N/N=C/c2cc(I)cc(I)c2O)cc1.
What is the InChIKey of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
The InChIKey is ZJUBZXGAMFFUEV-OWGFIJSYSA-N. The full InChI is InChI=1S/C19H20I2N2O3/c1-3-12(2)13-4-6-16(7-5-13)26-11-18(24)23-22-10-14-8-15(20)9-17(21)19(14)25/h4-10,12,25H,3,11H2,1-2H3,(H,23,24)/b22-10+/t12-/m1/s1.
What are the key properties of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 578.19 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 136695790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).