2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione

C22H26NO7P — CID 58658740

IUPAC2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(O)c1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H26NO7P/c1-3-29-31(27,30-4-2)22(26)16-9-7-10-17(15-16)28-14-8-13-23-20(24)18-11-5-6-12-19(18)21(23)25/h5-7,9-12,15,22,26H,3-4,8,13-14H2,1-2H3
InChIKeyQHCMZEZKMSHEMG-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.01
Rot. Bonds11

About 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 58658740) has the molecular formula C22H26NO7P and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID58658740
Molecular FormulaC22H26NO7P
Molecular Weight447.42 g/mol
Exact Mass447.14
IUPAC Name2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione
SMILESCCOP(=O)(OCC)C(O)c1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H26NO7P/c1-3-29-31(27,30-4-2)22(26)16-9-7-10-17(15-16)28-14-8-13-23-20(24)18-11-5-6-12-19(18)21(23)25/h5-7,9-12,15,22,26H,3-4,8,13-14H2,1-2H3
InChIKeyQHCMZEZKMSHEMG-UHFFFAOYSA-N
XLogP4.01
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
2-[4-[ethoxy(iodomethoxy)phosphoryl]-4-hydroxybutyl]isoindole-1,3-dione
CID 90364643
2-[3-[3-(2-chloropropanoyl)phenoxy]propyl]isoindole-1,3-dione
CID 57246381
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[3-[3-(chloromethyl)phenoxy]propyl]isoindole-1,3-dione
CID 13452204
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[4-[[2-[2,2-bis(diethoxyphosphoryl)ethyl]-1H-indol-6-yl]oxy]butyl]isoindole-1,3-dione
CID 91007931
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
CID 19830935
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione (CID 58658740) is 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione is CCOP(=O)(OCC)C(O)c1cccc(OCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is QHCMZEZKMSHEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO7P/c1-3-29-31(27,30-4-2)22(26)16-9-7-10-17(15-16)28-14-8-13-23-20(24)18-11-5-6-12-19(18)21(23)25/h5-7,9-12,15,22,26H,3-4,8,13-14H2,1-2H3.
What are the key properties of 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 447.42 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[diethoxyphosphoryl(hydroxy)methyl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 58658740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).