benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid

C35H50NO7PSi — CID 67683828

IUPACbenzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid
SMILESCCCC[Si]1(CCCC)OCc2cc(OCC(O)CNC(C)Cc3ccc(OCP(=O)(O)Cc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C35H50NO7PSi/c1-4-6-19-45(20-7-5-2)42-24-31-22-34(17-18-35(31)43-45)40-25-32(37)23-36-28(3)21-29-13-15-33(16-14-29)41-27-44(38,39)26-30-11-9-8-10-12-30/h8-18,22,28,32,36-37H,4-7,19-21,23-27H2,1-3H3,(H,38,39)
InChIKeyCXLIGBBRNSEOGS-UHFFFAOYSA-N
MW655.85 g/mol
LogP7.41
Rot. Bonds19

About benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid

benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid (PubChem CID 67683828) has the molecular formula C35H50NO7PSi and a molecular weight of 655.85 g/mol. Its IUPAC name is benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid
PubChem CID67683828
Molecular FormulaC35H50NO7PSi
Molecular Weight655.85 g/mol
Exact Mass655.31
IUPAC Namebenzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid
SMILESCCCC[Si]1(CCCC)OCc2cc(OCC(O)CNC(C)Cc3ccc(OCP(=O)(O)Cc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C35H50NO7PSi/c1-4-6-19-45(20-7-5-2)42-24-31-22-34(17-18-35(31)43-45)40-25-32(37)23-36-28(3)21-29-13-15-33(16-14-29)41-27-44(38,39)26-30-11-9-8-10-12-30/h8-18,22,28,32,36-37H,4-7,19-21,23-27H2,1-3H3,(H,38,39)
InChIKeyCXLIGBBRNSEOGS-UHFFFAOYSA-N
XLogP7.41
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.85
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid with MolForge

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Launch Full Analysis

Related Compounds

[4-[(2R)-2-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 56998172
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
4-[(2S)-3-[[(2R)-1-[4-(diethoxyphosphorylmethoxy)phenyl]propan-2-yl]amino]-2-hydroxypropoxy]-2-(hydroxymethyl)phenol
CID 57054399
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876

Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid?
The IUPAC name of benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid (CID 67683828) is benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid.
What is the SMILES notation for benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid?
The canonical SMILES for benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid is CCCC[Si]1(CCCC)OCc2cc(OCC(O)CNC(C)Cc3ccc(OCP(=O)(O)Cc4ccccc4)cc3)ccc2O1.
What is the InChIKey of benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid?
The InChIKey is CXLIGBBRNSEOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50NO7PSi/c1-4-6-19-45(20-7-5-2)42-24-31-22-34(17-18-35(31)43-45)40-25-32(37)23-36-28(3)21-29-13-15-33(16-14-29)41-27-44(38,39)26-30-11-9-8-10-12-30/h8-18,22,28,32,36-37H,4-7,19-21,23-27H2,1-3H3,(H,38,39).
What are the key properties of benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid?
benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid has a molecular weight of 655.85 g/mol, XLogP of 7.41, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[4-[2-[[3-[(2,2-dibutyl-4H-1,3,2-benzodioxasilin-6-yl)oxy]-2-hydroxypropyl]amino]propyl]phenoxy]methyl]phosphinic acid is sourced from PubChem (CID 67683828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).