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

C14H25NO9P2 — CID 11112420

IUPAC[1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid
SMILESCOc1ccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C14H25NO9P2/c1-15(10-8-14(16,25(17,18)19)26(20,21)22)9-3-11-24-13-6-4-12(23-2)5-7-13/h4-7,16H,3,8-11H2,1-2H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyZUEWACIUWCRHMM-UHFFFAOYSA-N
MW413.30 g/mol
LogP0.79
Rot. Bonds11

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

[1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid (PubChem CID 11112420) has the molecular formula C14H25NO9P2 and a molecular weight of 413.30 g/mol. Its IUPAC name is [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid
PubChem CID11112420
Molecular FormulaC14H25NO9P2
Molecular Weight413.30 g/mol
Exact Mass413.10
IUPAC Name[1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid
SMILESCOc1ccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C14H25NO9P2/c1-15(10-8-14(16,25(17,18)19)26(20,21)22)9-3-11-24-13-6-4-12(23-2)5-7-13/h4-7,16H,3,8-11H2,1-2H3,(H2,17,18,19)(H2,20,21,22)
InChIKeyZUEWACIUWCRHMM-UHFFFAOYSA-N
XLogP0.79
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L 690330
CID 132449
Cgp 47072
CID 157809
[1-Hydroxy-3-[3-phenoxypropyl(propyl)amino]-1-phosphonopropyl]phosphonic acid
CID 10938511
[1-Hydroxy-3-[methyl(4-phenoxybutyl)amino]-1-phosphonopropyl]phosphonic acid
CID 10949322
[3-[3-(4-Chlorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 10971795
[1-Hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphonopropyl]phosphonic acid
CID 11003818
[1-Hydroxy-3-(3-phenoxy-propylamino)-1-phosphono-propyl]-phosphonic acid
CID 11100705
{1-Hydroxy-3-[methyl-(2-phenoxy-ethyl)-amino]-1-phosphono-propyl}-phosphonic acid
CID 11728340
[3-[3-(4-Fluorophenoxy)propyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11732139
[3-[2-(4-Chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11761251
[3-[Ethyl(3-phenoxypropyl)amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11784267
[1-Hydroxy-4-[methyl(3-phenoxypropyl)amino]-1-phosphonobutyl]phosphonic acid
CID 10883819

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid (CID 11112420) is [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid is COc1ccc(OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is ZUEWACIUWCRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO9P2/c1-15(10-8-14(16,25(17,18)19)26(20,21)22)9-3-11-24-13-6-4-12(23-2)5-7-13/h4-7,16H,3,8-11H2,1-2H3,(H2,17,18,19)(H2,20,21,22).
What are the key properties of [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 413.30 g/mol, XLogP of 0.79, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[3-(4-methoxyphenoxy)propyl-methylamino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11112420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).