ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium

C25H33NO6P+ — CID 134359838

IUPACethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium
SMILESCCO[P+](=O)c1ccc(COc2ccccc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H33NO6P/c1-5-30-33(28)21-12-10-19(11-13-21)18-29-22-8-6-7-9-23(22)31-20-14-16-26(17-15-20)24(27)32-25(2,3)4/h6-13,20H,5,14-18H2,1-4H3/q+1
InChIKeyASMYDCDRUAXWHS-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.45
Rot. Bonds8

About ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium

ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium (PubChem CID 134359838) has the molecular formula C25H33NO6P+ and a molecular weight of 474.51 g/mol. Its IUPAC name is ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium.

Molecular Properties

Compound Nameethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium
PubChem CID134359838
Molecular FormulaC25H33NO6P+
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Nameethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium
SMILESCCO[P+](=O)c1ccc(COc2ccccc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H33NO6P/c1-5-30-33(28)21-12-10-19(11-13-21)18-29-22-8-6-7-9-23(22)31-20-14-16-26(17-15-20)24(27)32-25(2,3)4/h6-13,20H,5,14-18H2,1-4H3/q+1
InChIKeyASMYDCDRUAXWHS-UHFFFAOYSA-N
XLogP5.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium with MolForge

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Related Compounds

tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
tert-butyl 4-[2-[4-(4-methoxyphenyl)butyl]phenoxy]piperidine-1-carboxylate
CID 139719915
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-[2-(7-oxooctylamino)phenoxy]piperidine-1-carboxylate
CID 54060976
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812

Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium?
The IUPAC name of ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium (CID 134359838) is ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium.
What is the SMILES notation for ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium?
The canonical SMILES for ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium is CCO[P+](=O)c1ccc(COc2ccccc2OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium?
The InChIKey is ASMYDCDRUAXWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6P/c1-5-30-33(28)21-12-10-19(11-13-21)18-29-22-8-6-7-9-23(22)31-20-14-16-26(17-15-20)24(27)32-25(2,3)4/h6-13,20H,5,14-18H2,1-4H3/q+1.
What are the key properties of ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium?
ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium has a molecular weight of 474.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]phenyl]-oxophosphanium is sourced from PubChem (CID 134359838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).