2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione

C18H25ClNO5P — CID 21065212

IUPAC2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
SMILESCCOP(=O)(CCCCCN1C(=O)c2ccccc2C1=O)CC(O)CCl
InChIInChI=1S/C18H25ClNO5P/c1-2-25-26(24,13-14(21)12-19)11-7-3-6-10-20-17(22)15-8-4-5-9-16(15)18(20)23/h4-5,8-9,14,21H,2-3,6-7,10-13H2,1H3
InChIKeyQBETZBBBMCIGFL-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.37
Rot. Bonds11

About 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione

2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione (PubChem CID 21065212) has the molecular formula C18H25ClNO5P and a molecular weight of 401.83 g/mol. Its IUPAC name is 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
PubChem CID21065212
Molecular FormulaC18H25ClNO5P
Molecular Weight401.83 g/mol
Exact Mass401.12
IUPAC Name2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione
SMILESCCOP(=O)(CCCCCN1C(=O)c2ccccc2C1=O)CC(O)CCl
InChIInChI=1S/C18H25ClNO5P/c1-2-25-26(24,13-14(21)12-19)11-7-3-6-10-20-17(22)15-8-4-5-9-16(15)18(20)23/h4-5,8-9,14,21H,2-3,6-7,10-13H2,1H3
InChIKeyQBETZBBBMCIGFL-UHFFFAOYSA-N
XLogP3.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(12-diethoxyphosphoryldodecyl)isoindole-1,3-dione
CID 86653412
2-[4-[ethoxy(1,4,7,10-tetrazacyclododec-1-ylmethyl)phosphoryl]butyl]isoindole-1,3-dione
CID 59865445
11-(1,3-dioxoisoindol-2-yl)undecyl-[hydroxy(methyl)phosphoryl]oxyphosphinic acid
CID 91175779
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
12-(1,3-dioxoisoindol-2-yl)dodecylphosphonic acid
CID 67078811
2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
CID 90364643
2-[2-[chloro(ethoxy)phosphoryl]ethyl]isoindole-1,3-dione
CID 102021164
2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
CID 58658740
2-[4-[4-(1,3-dioxoisoindol-2-yl)butyl-methylphosphoryl]oxybutyl]isoindole-1,3-dione
CID 11869157
2-(4-diethoxyphosphinothioylsulfanylbutyl)isoindole-1,3-dione
CID 25131241
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione (CID 21065212) is 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione is CCOP(=O)(CCCCCN1C(=O)c2ccccc2C1=O)CC(O)CCl.
What is the InChIKey of 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione?
The InChIKey is QBETZBBBMCIGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClNO5P/c1-2-25-26(24,13-14(21)12-19)11-7-3-6-10-20-17(22)15-8-4-5-9-16(15)18(20)23/h4-5,8-9,14,21H,2-3,6-7,10-13H2,1H3.
What are the key properties of 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione?
2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione has a molecular weight of 401.83 g/mol, XLogP of 3.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-2-hydroxypropyl)-ethoxyphosphoryl]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 21065212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).