[3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

C12H20ClNO8P2 — CID 11761251

IUPAC[3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H20ClNO8P2/c1-14(8-9-22-11-4-2-10(13)3-5-11)7-6-12(15,23(16,17)18)24(19,20)21/h2-5,15H,6-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyDCILPIGCJYXCSD-UHFFFAOYSA-N
MW403.69 g/mol
LogP1.04
Rot. Bonds9

About [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid

[3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (PubChem CID 11761251) has the molecular formula C12H20ClNO8P2 and a molecular weight of 403.69 g/mol. Its IUPAC name is [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
PubChem CID11761251
Molecular FormulaC12H20ClNO8P2
Molecular Weight403.69 g/mol
Exact Mass403.04
IUPAC Name[3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid
SMILESCN(CCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H20ClNO8P2/c1-14(8-9-22-11-4-2-10(13)3-5-11)7-6-12(15,23(16,17)18)24(19,20)21/h2-5,15H,6-9H2,1H3,(H2,16,17,18)(H2,19,20,21)
InChIKeyDCILPIGCJYXCSD-UHFFFAOYSA-N
XLogP1.04
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.69
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid (CID 11761251) is [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is CN(CCOc1ccc(Cl)cc1)CCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
The InChIKey is DCILPIGCJYXCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO8P2/c1-14(8-9-22-11-4-2-10(13)3-5-11)7-6-12(15,23(16,17)18)24(19,20)21/h2-5,15H,6-9H2,1H3,(H2,16,17,18)(H2,19,20,21).
What are the key properties of [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid?
[3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid has a molecular weight of 403.69 g/mol, XLogP of 1.04, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-chlorophenoxy)ethyl-methylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 11761251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).