[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate

C20H20INO4 — CID 46812053

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H20INO4/c1-12(2)19(24)22-15-10-8-14(9-11-15)18(23)13(3)26-20(25)16-6-4-5-7-17(16)21/h4-13H,1-3H3,(H,22,24)
InChIKeyNMDOIORERKXUIV-UHFFFAOYSA-N
MW465.29 g/mol
LogP4.31
Rot. Bonds6

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate (PubChem CID 46812053) has the molecular formula C20H20INO4 and a molecular weight of 465.29 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
PubChem CID46812053
Molecular FormulaC20H20INO4
Molecular Weight465.29 g/mol
Exact Mass465.04
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H20INO4/c1-12(2)19(24)22-15-10-8-14(9-11-15)18(23)13(3)26-20(25)16-6-4-5-7-17(16)21/h4-13H,1-3H3,(H,22,24)
InChIKeyNMDOIORERKXUIV-UHFFFAOYSA-N
XLogP4.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509622
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55365726
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887763
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887765
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626710
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-pyrazol-1-ylbenzoate
CID 43026852
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 9455625
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55365891
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(4-methylbenzoyl)benzoate
CID 7718055
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
CID 39803836

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate (CID 46812053) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate is CC(C)C(=O)Nc1ccc(C(=O)C(C)OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate?
The InChIKey is NMDOIORERKXUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20INO4/c1-12(2)19(24)22-15-10-8-14(9-11-15)18(23)13(3)26-20(25)16-6-4-5-7-17(16)21/h4-13H,1-3H3,(H,22,24).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate has a molecular weight of 465.29 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate is sourced from PubChem (CID 46812053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).