sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate

C19H21ClNNaO4 — CID 2436

IUPACsodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate
SMILESCC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1.[Na+]
InChIInChI=1S/C19H22ClNO4.Na/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24;/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24);/q;+1/p-1
InChIKeySNJIJYKMYQRHRC-UHFFFAOYSA-M
MW385.82 g/mol
LogP-1.27
Rot. Bonds9

About sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate

sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate (PubChem CID 2436) has the molecular formula C19H21ClNNaO4 and a molecular weight of 385.82 g/mol. Its IUPAC name is sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate
PubChem CID2436
Molecular FormulaC19H21ClNNaO4
Molecular Weight385.82 g/mol
Exact Mass385.11
IUPAC Namesodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate
SMILESCC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1.[Na+]
InChIInChI=1S/C19H22ClNO4.Na/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24;/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24);/q;+1/p-1
InChIKeySNJIJYKMYQRHRC-UHFFFAOYSA-M
XLogP-1.27
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate?
The IUPAC name of sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate (CID 2436) is sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate is CC(Cc1ccc(OCC(=O)[O-])cc1)NCC(O)c1cccc(Cl)c1.[Na+].
What is the InChIKey of sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate?
The InChIKey is SNJIJYKMYQRHRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22ClNO4.Na/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24;/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate?
sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate has a molecular weight of 385.82 g/mol, XLogP of -1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 2436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).