[3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C13H22ClNO8P2 — CID 10971795

IUPAC[3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H22ClNO8P2/c1-15(8-2-10-23-12-5-3-11(14)4-6-12)9-7-13(16,24(17,18)19)25(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyIIJLPOWYILJPAA-UHFFFAOYSA-N
MW417.72 g/mol
LogP1.43
Rot. Bonds10

About [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 10971795) has the molecular formula C13H22ClNO8P2 and a molecular weight of 417.72 g/mol. Its IUPAC name is [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID10971795
Molecular FormulaC13H22ClNO8P2
Molecular Weight417.72 g/mol
Exact Mass417.05
IUPAC Name[3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C13H22ClNO8P2/c1-15(8-2-10-23-12-5-3-11(14)4-6-12)9-7-13(16,24(17,18)19)25(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyIIJLPOWYILJPAA-UHFFFAOYSA-N
XLogP1.43
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 10971795) is [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CN(CCCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is IIJLPOWYILJPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO8P2/c1-15(8-2-10-23-12-5-3-11(14)4-6-12)9-7-13(16,24(17,18)19)25(20,21)22/h3-6,16H,2,7-10H2,1H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 417.72 g/mol, XLogP of 1.43, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 10971795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).