2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate

C22H36NO5P — CID 58566917

IUPAC2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate
SMILES[2H]CC(COP(C(=O)CC)N(C(C)C)C(C)C)OC(C)COC(=O)c1ccccc1
InChIInChI=1S/C22H36NO5P/c1-8-21(24)29(23(16(2)3)17(4)5)27-15-19(7)28-18(6)14-26-22(25)20-12-10-9-11-13-20/h9-13,16-19H,8,14-15H2,1-7H3/i7D
InChIKeyONKQKNAOVKDOGG-WHRKIXHSSA-N
MW426.51 g/mol
LogP5.02
Rot. Bonds14

About 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate

2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate (PubChem CID 58566917) has the molecular formula C22H36NO5P and a molecular weight of 426.51 g/mol. Its IUPAC name is 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate.

Molecular Properties

Compound Name2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate
PubChem CID58566917
Molecular FormulaC22H36NO5P
Molecular Weight426.51 g/mol
Exact Mass426.24
IUPAC Name2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate
SMILES[2H]CC(COP(C(=O)CC)N(C(C)C)C(C)C)OC(C)COC(=O)c1ccccc1
InChIInChI=1S/C22H36NO5P/c1-8-21(24)29(23(16(2)3)17(4)5)27-15-19(7)28-18(6)14-26-22(25)20-12-10-9-11-13-20/h9-13,16-19H,8,14-15H2,1-7H3/i7D
InChIKeyONKQKNAOVKDOGG-WHRKIXHSSA-N
XLogP5.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate?
The IUPAC name of 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate (CID 58566917) is 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate.
What is the SMILES notation for 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate?
The canonical SMILES for 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate is [2H]CC(COP(C(=O)CC)N(C(C)C)C(C)C)OC(C)COC(=O)c1ccccc1.
What is the InChIKey of 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate?
The InChIKey is ONKQKNAOVKDOGG-WHRKIXHSSA-N. The full InChI is InChI=1S/C22H36NO5P/c1-8-21(24)29(23(16(2)3)17(4)5)27-15-19(7)28-18(6)14-26-22(25)20-12-10-9-11-13-20/h9-13,16-19H,8,14-15H2,1-7H3/i7D.
What are the key properties of 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate?
2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate has a molecular weight of 426.51 g/mol, XLogP of 5.02, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-deuterio-3-[[di(propan-2-yl)amino]-propanoylphosphanyl]oxypropan-2-yl]oxypropyl benzoate is sourced from PubChem (CID 58566917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).