(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid

C18H19NO4 — CID 126025365

IUPAC(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=N/c2cccc(C)c2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H19NO4/c1-12-5-4-6-15(9-12)19-11-14-7-8-16(17(10-14)22-3)23-13(2)18(20)21/h4-11,13H,1-3H3,(H,20,21)/b19-11+/t13-/m0/s1
InChIKeyZEQIATVVQUENNA-MDBUFAAASA-N
MW313.35 g/mol
LogP3.61
Rot. Bonds6

About (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126025365) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
PubChem CID126025365
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cc(/C=N/c2cccc(C)c2)ccc1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H19NO4/c1-12-5-4-6-15(9-12)19-11-14-7-8-16(17(10-14)22-3)23-13(2)18(20)21/h4-11,13H,1-3H3,(H,20,21)/b19-11+/t13-/m0/s1
InChIKeyZEQIATVVQUENNA-MDBUFAAASA-N
XLogP3.61
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
(2S)-2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126016677
(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126247853
(2S)-2-[4-[(2,3-dichlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017625
(2S)-2-[4-[(3-chloro-4-methoxycarbonylphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126025109
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584
(2S)-2-[4-[(2-ethoxyphenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126019087
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
(2S)-2-[4-(cyclohexyliminomethyl)-2-methoxyphenoxy]propanoic acid
CID 126021311
(2S)-2-[4-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126015901
(2S)-2-[4-[(E)-[(3,4-dimethylphenyl)carbamoylhydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126023268
2-[4-[(3-acetylphenyl)iminomethyl]phenoxy]propanoic acid
CID 44714907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid (CID 126025365) is (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid is COc1cc(/C=N/c2cccc(C)c2)ccc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is ZEQIATVVQUENNA-MDBUFAAASA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-5-4-6-15(9-12)19-11-14-7-8-16(17(10-14)22-3)23-13(2)18(20)21/h4-11,13H,1-3H3,(H,20,21)/b19-11+/t13-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126025365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).