(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

C19H21NO5 — CID 126019087

IUPAC(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C19H21NO5/c1-4-24-16-8-6-5-7-15(16)20-12-14-9-10-17(18(11-14)23-3)25-13(2)19(21)22/h5-13H,4H2,1-3H3,(H,21,22)/b20-12+/t13-/m0/s1
InChIKeyKJTDXEZNSSDYSI-DZUMZMOTSA-N
MW343.38 g/mol
LogP3.70
Rot. Bonds8

About (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126019087) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126019087
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCCOc1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OC)c1
InChIInChI=1S/C19H21NO5/c1-4-24-16-8-6-5-7-15(16)20-12-14-9-10-17(18(11-14)23-3)25-13(2)19(21)22/h5-13H,4H2,1-3H3,(H,21,22)/b20-12+/t13-/m0/s1
InChIKeyKJTDXEZNSSDYSI-DZUMZMOTSA-N
XLogP3.70
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625
(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126016677
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
2-[4-[(diaminomethylidenehydrazinylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 168592580
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
(2R)-2-[2-methoxy-6-[(2-methoxyphenyl)iminomethyl]phenoxy]propanoic acid
CID 126243355
(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
CID 126021311
(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126025109
4-[(2-ethoxyphenyl)iminomethyl]-2-nitrophenol
CID 137050265
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126019087) is (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is CCOc1ccccc1/N=C/c1ccc(O[C@@H](C)C(=O)O)c(OC)c1.
What is the InChIKey of (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is KJTDXEZNSSDYSI-DZUMZMOTSA-N. The full InChI is InChI=1S/C19H21NO5/c1-4-24-16-8-6-5-7-15(16)20-12-14-9-10-17(18(11-14)23-3)25-13(2)19(21)22/h5-13H,4H2,1-3H3,(H,21,22)/b20-12+/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).