N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide

C13H14INO3 — CID 18318549

IUPACN-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C13H14INO3/c1-8(16)15-7-11-6-12(13(17)18-11)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,15,16)
InChIKeyHZJQIIVPCZVXGN-UHFFFAOYSA-N
MW359.16 g/mol
LogP1.83
Rot. Bonds3

About N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide

N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide (PubChem CID 18318549) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide
PubChem CID18318549
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC NameN-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2ccc(I)cc2)C(=O)O1
InChIInChI=1S/C13H14INO3/c1-8(16)15-7-11-6-12(13(17)18-11)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,15,16)
InChIKeyHZJQIIVPCZVXGN-UHFFFAOYSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(4R)-4-[3-fluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-5-oxooxolan-2-yl]methyl]acetamide
CID 139816110
N-[[(2R)-4-[4-[4-(2-cyanoethyl)piperazin-1-yl]-3-fluorophenyl]-5-oxooxolan-2-yl]methyl]acetamide
CID 67654629
N-[(4-iodophenyl)methyl]acetamide
CID 23111624
N-[[3-(3,4-dimethylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 20666078
N-[[(5S)-3-(4-iodo-3-methoxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57270308
N-[(5-oxooxolan-2-yl)methyl]acetamide
CID 533856
N-[(6-oxo-2,3-dihydropyran-2-yl)methyl]acetamide
CID 77420532
N-[[(5S)-3-(3-hydroxy-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57061555
(5R)-5-ethyl-3-(4-octoxyphenyl)oxolan-2-one
CID 59900907
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
N-[[(5R)-3-[4-(hydroxymethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54472628
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
CID 44756377

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide?
The IUPAC name of N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide (CID 18318549) is N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide is CC(=O)NCC1CC(c2ccc(I)cc2)C(=O)O1.
What is the InChIKey of N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide?
The InChIKey is HZJQIIVPCZVXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c1-8(16)15-7-11-6-12(13(17)18-11)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,15,16).
What are the key properties of N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide?
N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide has a molecular weight of 359.16 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-iodophenyl)-5-oxooxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 18318549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).