2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid

C23H28ClNO6 — CID 67928398

IUPAC2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid
SMILESCCOCCOc1ccc(CCNCC(COC(=O)C(=O)O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H28ClNO6/c1-2-29-12-13-30-21-8-6-17(7-9-21)10-11-25-15-19(16-31-23(28)22(26)27)18-4-3-5-20(24)14-18/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,26,27)
InChIKeyLMVWGPUSMYVZPH-UHFFFAOYSA-N
MW449.93 g/mol
LogP3.30
Rot. Bonds13

About 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid

2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid (PubChem CID 67928398) has the molecular formula C23H28ClNO6 and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid
PubChem CID67928398
Molecular FormulaC23H28ClNO6
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid
SMILESCCOCCOc1ccc(CCNCC(COC(=O)C(=O)O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H28ClNO6/c1-2-29-12-13-30-21-8-6-17(7-9-21)10-11-25-15-19(16-31-23(28)22(26)27)18-4-3-5-20(24)14-18/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,26,27)
InChIKeyLMVWGPUSMYVZPH-UHFFFAOYSA-N
XLogP3.30
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]-2-[3-(trifluoromethyl)phenyl]propan-1-ol;oxalic acid
CID 67928371
2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]benzoyl]phenoxy]acetic acid
CID 24824227
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-N-methylanilino]phenoxy]acetic acid;hydrochloride
CID 69055300
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228
2-[4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfanylphenoxy]acetic acid;hydrochloride
CID 69057588
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]acetamide;hydrochloride
CID 67791193
methyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 90768243
2-(3-chlorophenyl)-4-ethoxy-N-methylbutan-1-amine
CID 79442885
(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
CID 54457072
ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate
CID 14368687
2-(3-chlorophenyl)-4-(2-methoxyethoxy)-N-propylbutan-1-amine
CID 79443023
4-(2-ethoxyethoxy)-N-(2-phenylethyl)benzamide
CID 17112545

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid (CID 67928398) is 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid is CCOCCOc1ccc(CCNCC(COC(=O)C(=O)O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid?
The InChIKey is LMVWGPUSMYVZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO6/c1-2-29-12-13-30-21-8-6-17(7-9-21)10-11-25-15-19(16-31-23(28)22(26)27)18-4-3-5-20(24)14-18/h3-9,14,19,25H,2,10-13,15-16H2,1H3,(H,26,27).
What are the key properties of 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid?
2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid has a molecular weight of 449.93 g/mol, XLogP of 3.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-3-[2-[4-(2-ethoxyethoxy)phenyl]ethylamino]propoxy]-2-oxoacetic acid is sourced from PubChem (CID 67928398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).