sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride

C18H24ClNNaO5P — CID 173322441

IUPACsodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
SMILESCC(Cc1ccc(OCP(=O)(O)O)cc1)NCC(O)c1cccc(Cl)c1.[H-].[Na+]
InChIInChI=1S/C18H23ClNO5P.Na.H/c1-13(20-11-18(21)15-3-2-4-16(19)10-15)9-14-5-7-17(8-6-14)25-12-26(22,23)24;;/h2-8,10,13,18,20-21H,9,11-12H2,1H3,(H2,22,23,24);;/q;+1;-1
InChIKeyCTEUGBBBRYFYHT-UHFFFAOYSA-N
MW423.81 g/mol
LogP0.22
Rot. Bonds9

About sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride

sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride (PubChem CID 173322441) has the molecular formula C18H24ClNNaO5P and a molecular weight of 423.81 g/mol. Its IUPAC name is sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride.

Molecular Properties

Compound Namesodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
PubChem CID173322441
Molecular FormulaC18H24ClNNaO5P
Molecular Weight423.81 g/mol
Exact Mass423.10
IUPAC Namesodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride
SMILESCC(Cc1ccc(OCP(=O)(O)O)cc1)NCC(O)c1cccc(Cl)c1.[H-].[Na+]
InChIInChI=1S/C18H23ClNO5P.Na.H/c1-13(20-11-18(21)15-3-2-4-16(19)10-15)9-14-5-7-17(8-6-14)25-12-26(22,23)24;;/h2-8,10,13,18,20-21H,9,11-12H2,1H3,(H2,22,23,24);;/q;+1;-1
InChIKeyCTEUGBBBRYFYHT-UHFFFAOYSA-N
XLogP0.22
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
CID 44522810
5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one
CID 19874477
methyl 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]furan-2-carboxylate
CID 19874519
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
1-(3-chlorophenyl)-2-[1-(3-methoxyphenyl)propan-2-ylamino]ethanol
CID 18628071
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentanoate
CID 139655941

Frequently Asked Questions

What is the IUPAC name of sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride?
The IUPAC name of sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride (CID 173322441) is sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride.
What is the SMILES notation for sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride?
The canonical SMILES for sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride is CC(Cc1ccc(OCP(=O)(O)O)cc1)NCC(O)c1cccc(Cl)c1.[H-].[Na+].
What is the InChIKey of sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride?
The InChIKey is CTEUGBBBRYFYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClNO5P.Na.H/c1-13(20-11-18(21)15-3-2-4-16(19)10-15)9-14-5-7-17(8-6-14)25-12-26(22,23)24;;/h2-8,10,13,18,20-21H,9,11-12H2,1H3,(H2,22,23,24);;/q;+1;-1.
What are the key properties of sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride?
sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride has a molecular weight of 423.81 g/mol, XLogP of 0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methylphosphonic acid;hydride is sourced from PubChem (CID 173322441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).