4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C23H21NO4S — CID 23763275

IUPAC4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21NO4S/c1-27-21-13-17(14-24-19-5-3-4-6-22(19)29-2)9-12-20(21)28-15-16-7-10-18(11-8-16)23(25)26/h3-14H,15H2,1-2H3,(H,25,26)/b24-14+
InChIKeyVZSXHPWQEJHOLP-ZVHZXABRSA-N
MW407.49 g/mol
LogP5.44
Rot. Bonds8

About 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 23763275) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID23763275
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21NO4S/c1-27-21-13-17(14-24-19-5-3-4-6-22(19)29-2)9-12-20(21)28-15-16-7-10-18(11-8-16)23(25)26/h3-14H,15H2,1-2H3,(H,25,26)/b24-14+
InChIKeyVZSXHPWQEJHOLP-ZVHZXABRSA-N
XLogP5.44
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

5-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]furan-2-carboxylic acid
CID 126390806
5-[[4-[(4-carboxyphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126390891
N-(2,3-dimethylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126218926
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
4-[[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 168576566
3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282381
N-(2,3-dimethylphenyl)-1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanimine
CID 126207011
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
4-[[3-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126207463
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 23763275) is 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is COc1cc(/C=N/c2ccccc2SC)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is VZSXHPWQEJHOLP-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-27-21-13-17(14-24-19-5-3-4-6-22(19)29-2)9-12-20(21)28-15-16-7-10-18(11-8-16)23(25)26/h3-14H,15H2,1-2H3,(H,25,26)/b24-14+.
What are the key properties of 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 407.49 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 23763275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).