(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

C19H21NO4 — CID 126016677

IUPAC(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C19H21NO4/c1-12-5-6-13(2)16(9-12)20-11-15-7-8-17(18(10-15)23-4)24-14(3)19(21)22/h5-11,14H,1-4H3,(H,21,22)/b20-11+/t14-/m0/s1
InChIKeyJLTRRUYDDKJSFV-HXJASHHUSA-N
MW327.38 g/mol
LogP3.91
Rot. Bonds6

About (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 126016677) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
PubChem CID126016677
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(/C=N/c2cc(C)ccc2C)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C19H21NO4/c1-12-5-6-13(2)16(9-12)20-11-15-7-8-17(18(10-15)23-4)24-14(3)19(21)22/h5-11,14H,1-4H3,(H,21,22)/b20-11+/t14-/m0/s1
InChIKeyJLTRRUYDDKJSFV-HXJASHHUSA-N
XLogP3.91
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625
(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126019087
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenol
CID 620472
(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126023268
(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126025109
(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
CID 126021311
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250
(2R)-2-[2-methoxy-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126019714
(2S)-2-[4-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016979
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid (CID 126016677) is (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=N/c2cc(C)ccc2C)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is JLTRRUYDDKJSFV-HXJASHHUSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-5-6-13(2)16(9-12)20-11-15-7-8-17(18(10-15)23-4)24-14(3)19(21)22/h5-11,14H,1-4H3,(H,21,22)/b20-11+/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 126016677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).