(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid

C18H19NO4 — CID 126247853

IUPAC(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N/c2cccc(C)c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H19NO4/c1-12-6-4-8-15(10-12)19-11-14-7-5-9-16(22-3)17(14)23-13(2)18(20)21/h4-11,13H,1-3H3,(H,20,21)/b19-11+/t13-/m0/s1
InChIKeyLJVKGMXPOTVYMH-MDBUFAAASA-N
MW313.35 g/mol
LogP3.61
Rot. Bonds6

About (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid (PubChem CID 126247853) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
PubChem CID126247853
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=N/c2cccc(C)c2)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C18H19NO4/c1-12-6-4-8-15(10-12)19-11-14-7-5-9-16(22-3)17(14)23-13(2)18(20)21/h4-11,13H,1-3H3,(H,20,21)/b19-11+/t13-/m0/s1
InChIKeyLJVKGMXPOTVYMH-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'}

Analyze (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]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-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126236940
5-[[2-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylideneamino]-2-chlorobenzoic acid
CID 126238876
(2R)-2-[2-methoxy-6-[(2-methoxyphenyl)iminomethyl]phenoxy]propanoic acid
CID 126243355
(2R)-2-[2-(hydroxyiminomethyl)-6-methoxyphenoxy]propanoic acid
CID 126251082
(2S)-2-[2-methoxy-4-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126025365
(2R)-2-[2-[(2,4-difluorophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126247832
(2R)-2-[2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]propanoic acid
CID 126245097
(2S)-2-[2-methoxy-6-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126249537
2-[2-methoxy-6-[[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 3294839
(2S)-2-[2-methoxy-6-[(E)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenoxy]propanoic acid
CID 126238421
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid (CID 126247853) is (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid is COc1cccc(/C=N/c2cccc(C)c2)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
The InChIKey is LJVKGMXPOTVYMH-MDBUFAAASA-N. The full InChI is InChI=1S/C18H19NO4/c1-12-6-4-8-15(10-12)19-11-14-7-5-9-16(22-3)17(14)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-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-6-[(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-6-[(3-methylphenyl)iminomethyl]phenoxy]propanoic acid is sourced from PubChem (CID 126247853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).