2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide

C25H38INO4 — CID 142517289

IUPAC2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide
SMILESCC[C@@H](C)C(=O)c1c(OCC(=O)NCCC(C)(C)CC(C)(C)CI)cccc1C(C)=O
InChIInChI=1S/C25H38INO4/c1-8-17(2)23(30)22-19(18(3)28)10-9-11-20(22)31-14-21(29)27-13-12-24(4,5)15-25(6,7)16-26/h9-11,17H,8,12-16H2,1-7H3,(H,27,29)/t17-/m1/s1
InChIKeyMIBBXBWIAFASBP-QGZVFWFLSA-N
MW543.49 g/mol
LogP5.88
Rot. Bonds13

About 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide

2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide (PubChem CID 142517289) has the molecular formula C25H38INO4 and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide.

Molecular Properties

Compound Name2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide
PubChem CID142517289
Molecular FormulaC25H38INO4
Molecular Weight543.49 g/mol
Exact Mass543.18
IUPAC Name2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide
SMILESCC[C@@H](C)C(=O)c1c(OCC(=O)NCCC(C)(C)CC(C)(C)CI)cccc1C(C)=O
InChIInChI=1S/C25H38INO4/c1-8-17(2)23(30)22-19(18(3)28)10-9-11-20(22)31-14-21(29)27-13-12-24(4,5)15-25(6,7)16-26/h9-11,17H,8,12-16H2,1-7H3,(H,27,29)/t17-/m1/s1
InChIKeyMIBBXBWIAFASBP-QGZVFWFLSA-N
XLogP5.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-acetyl-2-(2-methylbutanoyl)phenoxy]acetic acid;3-methylnonane-2,6-dione
CID 162360629
N-(2-aminoethyl)-2-(2-butan-2-ylphenoxy)acetamide
CID 61207891
N-butan-2-yl-2-[2-methyl-3-(2-methylbutanoyl)phenoxy]acetamide
CID 142517104
2-(2-acetylphenoxy)-N-(3-methoxypropyl)acetamide
CID 60626030
dimethyl 3-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-2-oxoethoxy]benzene-1,2-dicarboxylate
CID 155982391
3-[2-[3-[2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phthalic acid
CID 121411043
2-(2-acetylphenoxy)-N-pentan-2-ylacetamide
CID 60626000
N-[2-[[2-(2-ethylphenoxy)acetyl]amino]ethyl]-3-methylbutanamide
CID 108538543
2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 43214287
2-(2-acetylphenoxy)-N-(cyanomethyl)acetamide
CID 24701029
2-(2-acetyl-4-fluorophenoxy)-N-propylacetamide
CID 71628000
1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447739

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide?
The IUPAC name of 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide (CID 142517289) is 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide.
What is the SMILES notation for 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide?
The canonical SMILES for 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide is CC[C@@H](C)C(=O)c1c(OCC(=O)NCCC(C)(C)CC(C)(C)CI)cccc1C(C)=O.
What is the InChIKey of 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide?
The InChIKey is MIBBXBWIAFASBP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H38INO4/c1-8-17(2)23(30)22-19(18(3)28)10-9-11-20(22)31-14-21(29)27-13-12-24(4,5)15-25(6,7)16-26/h9-11,17H,8,12-16H2,1-7H3,(H,27,29)/t17-/m1/s1.
What are the key properties of 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide?
2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide has a molecular weight of 543.49 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-2-[(2R)-2-methylbutanoyl]phenoxy]-N-(6-iodo-3,3,5,5-tetramethylhexyl)acetamide is sourced from PubChem (CID 142517289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).