2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid

C22H23NO6 — CID 149232219

IUPAC2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
SMILESC#COC(Cc1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C22H23NO6/c1-3-28-20(22(25)26)14-17-6-10-19(11-7-17)29-15-21(24)23-13-12-16-4-8-18(27-2)9-5-16/h1,4-11,20H,12-15H2,2H3,(H,23,24)(H,25,26)
InChIKeyXKNCDPPVCGNWFU-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.04
Rot. Bonds11

About 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid

2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 149232219) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID149232219
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid
SMILESC#COC(Cc1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1)C(=O)O
InChIInChI=1S/C22H23NO6/c1-3-28-20(22(25)26)14-17-6-10-19(11-7-17)29-15-21(24)23-13-12-16-4-8-18(27-2)9-5-16/h1,4-11,20H,12-15H2,2H3,(H,23,24)(H,25,26)
InChIKeyXKNCDPPVCGNWFU-UHFFFAOYSA-N
XLogP2.04
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2S)-2-methoxy-3-oxobutyl]phenoxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 71178550
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109
2-(4-acetamidophenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2461039
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722
3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627
N-[3-(4-methoxyphenyl)propyl]-2-(4-methylphenoxy)acetamide
CID 93165804
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140643
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846555
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(1-phenylethylsulfamoyl)phenoxy]acetamide
CID 4197939
2-(4-methoxyphenoxy)-N-(2-phenoxyethyl)acetamide
CID 2265793
N-[2-(4-methoxyphenoxy)ethyl]-2-phenoxyacetamide
CID 17468348
2-(2-tert-butylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7658830

Frequently Asked Questions

What is the IUPAC name of 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid (CID 149232219) is 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid is C#COC(Cc1ccc(OCC(=O)NCCc2ccc(OC)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is XKNCDPPVCGNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-3-28-20(22(25)26)14-17-6-10-19(11-7-17)29-15-21(24)23-13-12-16-4-8-18(27-2)9-5-16/h1,4-11,20H,12-15H2,2H3,(H,23,24)(H,25,26).
What are the key properties of 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid?
2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 2.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynoxy-3-[4-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 149232219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).