sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate

C23H21NaO4 — CID 23674304

IUPACsodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate
SMILESO=C([O-])COCCOc1ccc(-c2ccccc2)c(Cc2ccccc2)c1.[Na+]
InChIInChI=1S/C23H22O4.Na/c24-23(25)17-26-13-14-27-21-11-12-22(19-9-5-2-6-10-19)20(16-21)15-18-7-3-1-4-8-18;/h1-12,16H,13-15,17H2,(H,24,25);/q;+1/p-1
InChIKeyVSMMXAVZXBVQKU-UHFFFAOYSA-M
MW384.41 g/mol
LogP0.09
Rot. Bonds9

About sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate

sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate (PubChem CID 23674304) has the molecular formula C23H21NaO4 and a molecular weight of 384.41 g/mol. Its IUPAC name is sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate.

Molecular Properties

Compound Namesodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate
PubChem CID23674304
Molecular FormulaC23H21NaO4
Molecular Weight384.41 g/mol
Exact Mass384.13
IUPAC Namesodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate
SMILESO=C([O-])COCCOc1ccc(-c2ccccc2)c(Cc2ccccc2)c1.[Na+]
InChIInChI=1S/C23H22O4.Na/c24-23(25)17-26-13-14-27-21-11-12-22(19-9-5-2-6-10-19)20(16-21)15-18-7-3-1-4-8-18;/h1-12,16H,13-15,17H2,(H,24,25);/q;+1/p-1
InChIKeyVSMMXAVZXBVQKU-UHFFFAOYSA-M
XLogP0.09
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyethoxy)-2-phenylbenzoic acid
CID 70387359
2-phenyl-5-phenylmethoxyphenol
CID 123808909
2-[2-[4-[2-(carboxymethoxy)ethoxy]phenoxy]ethoxy]acetic acid
CID 15307009
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
2-phenyl-4-(2-phenylethoxy)phenol
CID 57032824
[2-(2-fluoro-4-phenylphenyl)-5-(2-hydroxyethoxy)phenyl]methyl prop-2-enoate
CID 134200904
2-[2-[3-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]phenoxy]ethoxy]ethanol
CID 102155693
1-benzyl-2,4,5-triphenylbenzene
CID 143291526
1-phenyl-4-[2-[2-[2-[2-[2-(4-phenylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 86003700
5-butoxy-2-phenylphenol
CID 70451587
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]anthracene-9,10-dione
CID 22315906
2-[3-(2-fluoroethyl)-4-phenylphenyl]acetate
CID 23618265

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate?
The IUPAC name of sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate (CID 23674304) is sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate.
What is the SMILES notation for sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate?
The canonical SMILES for sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate is O=C([O-])COCCOc1ccc(-c2ccccc2)c(Cc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate?
The InChIKey is VSMMXAVZXBVQKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22O4.Na/c24-23(25)17-26-13-14-27-21-11-12-22(19-9-5-2-6-10-19)20(16-21)15-18-7-3-1-4-8-18;/h1-12,16H,13-15,17H2,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate?
sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate has a molecular weight of 384.41 g/mol, XLogP of 0.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(3-benzyl-4-phenylphenoxy)ethoxy]acetate is sourced from PubChem (CID 23674304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).