2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid

C20H23NO5 — CID 118907133

IUPAC2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid
SMILES[H]/N=C(\COc1ccc(CC(OCC)C(=O)O)cc1)c1cccc(OC)c1
InChIInChI=1S/C20H23NO5/c1-3-25-19(20(22)23)11-14-7-9-16(10-8-14)26-13-18(21)15-5-4-6-17(12-15)24-2/h4-10,12,19,21H,3,11,13H2,1-2H3,(H,22,23)/b21-18+
InChIKeyJCIAZWPJHMARNX-DYTRJAOYSA-N
MW357.41 g/mol
LogP3.17
Rot. Bonds10

About 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid (PubChem CID 118907133) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid
PubChem CID118907133
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid
SMILES[H]/N=C(\COc1ccc(CC(OCC)C(=O)O)cc1)c1cccc(OC)c1
InChIInChI=1S/C20H23NO5/c1-3-25-19(20(22)23)11-14-7-9-16(10-8-14)26-13-18(21)15-5-4-6-17(12-15)24-2/h4-10,12,19,21H,3,11,13H2,1-2H3,(H,22,23)/b21-18+
InChIKeyJCIAZWPJHMARNX-DYTRJAOYSA-N
XLogP3.17
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-[4-(2-hydroxybutyl)phenoxy]-1-(3-methoxyphenyl)ethanone
CID 123650262
2-ethoxy-3-[4-[2-(3-methoxyphenyl)-2-nitrosoethoxy]phenyl]propanoic acid
CID 123610718
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-[2-butylsulfanylethyl-(3-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232193
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-(3-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241068
(2R)-3-(4-ethoxyphenyl)-2-phenoxypropanoic acid
CID 100544078

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid (CID 118907133) is 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid is [H]/N=C(\COc1ccc(CC(OCC)C(=O)O)cc1)c1cccc(OC)c1.
What is the InChIKey of 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid?
The InChIKey is JCIAZWPJHMARNX-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-25-19(20(22)23)11-14-7-9-16(10-8-14)26-13-18(21)15-5-4-6-17(12-15)24-2/h4-10,12,19,21H,3,11,13H2,1-2H3,(H,22,23)/b21-18+.
What are the key properties of 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid has a molecular weight of 357.41 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-imino-2-(3-methoxyphenyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 118907133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).