3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine

C23H35NO6P2 — CID 130426613

IUPAC3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine
SMILESCCOP(=O)(OCc1ccc(CC(C)P(=O)(OCC)OCc2cccnc2)cc1)C(C)C
InChIInChI=1S/C23H35NO6P2/c1-6-27-31(25,19(3)4)29-17-22-12-10-21(11-13-22)15-20(5)32(26,28-7-2)30-18-23-9-8-14-24-16-23/h8-14,16,19-20H,6-7,15,17-18H2,1-5H3
InChIKeyCHJKKPUSOGRMHT-UHFFFAOYSA-N
MW483.48 g/mol
LogP6.61
Rot. Bonds14

About 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine

3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine (PubChem CID 130426613) has the molecular formula C23H35NO6P2 and a molecular weight of 483.48 g/mol. Its IUPAC name is 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine.

Molecular Properties

Compound Name3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine
PubChem CID130426613
Molecular FormulaC23H35NO6P2
Molecular Weight483.48 g/mol
Exact Mass483.19
IUPAC Name3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine
SMILESCCOP(=O)(OCc1ccc(CC(C)P(=O)(OCC)OCc2cccnc2)cc1)C(C)C
InChIInChI=1S/C23H35NO6P2/c1-6-27-31(25,19(3)4)29-17-22-12-10-21(11-13-22)15-20(5)32(26,28-7-2)30-18-23-9-8-14-24-16-23/h8-14,16,19-20H,6-7,15,17-18H2,1-5H3
InChIKeyCHJKKPUSOGRMHT-UHFFFAOYSA-N
XLogP6.61
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[ethoxy(hydroxy)phosphoryl]-2-pyridin-3-ylethyl]phosphonic acid
CID 142636074
4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
4,4-bis(diethoxyphosphoryl)-1-pyridin-3-ylbutan-1-one
CID 10454847
4-ethoxy-1-pyridin-3-ylbutan-2-amine
CID 112688280
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
2-[diethoxyphosphoryl(pyridin-3-yl)methyl]propanedinitrile
CID 53310628
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
2-[methyl-[(2R)-1-[4-(pyridin-3-ylmethoxy)phenyl]propan-2-yl]amino]acetic acid
CID 122415289
4-[diethoxyphosphoryl-(pyridin-3-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 15463407
(1-amino-2-pyridin-3-ylethyl)phosphonic acid
CID 15083562
3-(2-diethoxyphosphorylethynyl)pyridine
CID 11107433

Frequently Asked Questions

What is the IUPAC name of 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine?
The IUPAC name of 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine (CID 130426613) is 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine.
What is the SMILES notation for 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine?
The canonical SMILES for 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine is CCOP(=O)(OCc1ccc(CC(C)P(=O)(OCC)OCc2cccnc2)cc1)C(C)C.
What is the InChIKey of 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine?
The InChIKey is CHJKKPUSOGRMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6P2/c1-6-27-31(25,19(3)4)29-17-22-12-10-21(11-13-22)15-20(5)32(26,28-7-2)30-18-23-9-8-14-24-16-23/h8-14,16,19-20H,6-7,15,17-18H2,1-5H3.
What are the key properties of 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine?
3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine has a molecular weight of 483.48 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethoxy-[1-[4-[[ethoxy(propan-2-yl)phosphoryl]oxymethyl]phenyl]propan-2-yl]phosphoryl]oxymethyl]pyridine is sourced from PubChem (CID 130426613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).