2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid

C25H26ClNO5 — CID 22761156

IUPAC2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
SMILESCN(C)c1cccc(OC(C)(C(=O)O)c2ccc(OCCOc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C25H26ClNO5/c1-25(24(28)29,32-23-6-4-5-20(17-23)27(2)3)18-7-11-21(12-8-18)30-15-16-31-22-13-9-19(26)10-14-22/h4-14,17H,15-16H2,1-3H3,(H,28,29)
InChIKeyHYQUSOAXVPYLFG-UHFFFAOYSA-N
MW455.94 g/mol
LogP5.24
Rot. Bonds10

About 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid

2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid (PubChem CID 22761156) has the molecular formula C25H26ClNO5 and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
PubChem CID22761156
Molecular FormulaC25H26ClNO5
Molecular Weight455.94 g/mol
Exact Mass455.15
IUPAC Name2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
SMILESCN(C)c1cccc(OC(C)(C(=O)O)c2ccc(OCCOc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C25H26ClNO5/c1-25(24(28)29,32-23-6-4-5-20(17-23)27(2)3)18-7-11-21(12-8-18)30-15-16-31-22-13-9-19(26)10-14-22/h4-14,17H,15-16H2,1-3H3,(H,28,29)
InChIKeyHYQUSOAXVPYLFG-UHFFFAOYSA-N
XLogP5.24
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
CID 22761096
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
2-[3-[[2-[3-(dimethylamino)phenoxy]ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806398
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
CID 67746394
3-[2-(4-iodophenoxy)ethoxy]-N,N-dimethylaniline
CID 141496983
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497
3-[2-(4-chlorophenoxy)ethoxy]-N,N-diethylbenzamide
CID 13387018
3-[[3-(dimethylamino)phenoxy]methyl]-4-fluorobenzoic acid
CID 63075215
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid (CID 22761156) is 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid is CN(C)c1cccc(OC(C)(C(=O)O)c2ccc(OCCOc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid?
The InChIKey is HYQUSOAXVPYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5/c1-25(24(28)29,32-23-6-4-5-20(17-23)27(2)3)18-7-11-21(12-8-18)30-15-16-31-22-13-9-19(26)10-14-22/h4-14,17H,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid?
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid has a molecular weight of 455.94 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid is sourced from PubChem (CID 22761156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).