2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione

C15H19INO6P — CID 90364643

IUPAC2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
SMILESCCOP(=O)(OCI)C(O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H19INO6P/c1-2-22-24(21,23-10-16)13(18)8-5-9-17-14(19)11-6-3-4-7-12(11)15(17)20/h3-4,6-7,13,18H,2,5,8-10H2,1H3
InChIKeyOJFYKCCOTOFCRG-UHFFFAOYSA-N
MW467.20 g/mol
LogP3.02
Rot. Bonds9

About 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione

2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione (PubChem CID 90364643) has the molecular formula C15H19INO6P and a molecular weight of 467.20 g/mol. Its IUPAC name is 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
PubChem CID90364643
Molecular FormulaC15H19INO6P
Molecular Weight467.20 g/mol
Exact Mass467.00
IUPAC Name2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
SMILESCCOP(=O)(OCI)C(O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H19INO6P/c1-2-22-24(21,23-10-16)13(18)8-5-9-17-14(19)11-6-3-4-7-12(11)15(17)20/h3-4,6-7,13,18H,2,5,8-10H2,1H3
InChIKeyOJFYKCCOTOFCRG-UHFFFAOYSA-N
XLogP3.02
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione with MolForge

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Related Compounds

[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 58658740
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
CID 21065212
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
CID 102021164
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
2-[(1R,2S)-1-diethoxyphosphoryl-1-hydroxypropan-2-yl]isoindole-1,3-dione
CID 14711151
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
(1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphinic acid
CID 11174264
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
1-diethoxyphosphoryl-3-phenylpropan-1-ol
CID 12930490

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione (CID 90364643) is 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione is CCOP(=O)(OCI)C(O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione?
The InChIKey is OJFYKCCOTOFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19INO6P/c1-2-22-24(21,23-10-16)13(18)8-5-9-17-14(19)11-6-3-4-7-12(11)15(17)20/h3-4,6-7,13,18H,2,5,8-10H2,1H3.
What are the key properties of 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione?
2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione has a molecular weight of 467.20 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione is sourced from PubChem (CID 90364643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).