4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

C26H22N2O6S — CID 6875286

IUPAC4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22N2O6S/c1-33-25-14-19(8-13-24(25)34-17-18-6-9-21(10-7-18)26(29)30)16-27-28-35(31,32)23-12-11-20-4-2-3-5-22(20)15-23/h2-16,28H,17H2,1H3,(H,29,30)/b27-16+
InChIKeyGDELURXDWOVYLW-JVWAILMASA-N
MW490.54 g/mol
LogP4.44
Rot. Bonds9

About 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 6875286) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID6875286
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22N2O6S/c1-33-25-14-19(8-13-24(25)34-17-18-6-9-21(10-7-18)26(29)30)16-27-28-35(31,32)23-12-11-20-4-2-3-5-22(20)15-23/h2-16,28H,17H2,1H3,(H,29,30)/b27-16+
InChIKeyGDELURXDWOVYLW-JVWAILMASA-N
XLogP4.44
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-{(E)-[2-(phenylsulfonyl)hydrazinylidene]methyl}phenyl benzoate
CID 9664315
3-[(2-Methoxy-4-{2-[(4-methylphenyl)sulfonyl]carbonohydrazonoyl}phenoxy)methyl]benzoic acid
CID 5350421
4-{[2-methoxy-4-((E)-{[(4-methylphenyl)sulfonyl]hydrazono}methyl)phenoxy]methyl}benzoic acid
CID 16471779
2-Methoxy-5-{2-[(4-methylphenyl)sulfonyl]carbohydrazonoyl}phenyl 4-methoxybenzoate
CID 6872532
2-Methoxy-5-{2-[(4-methylphenyl)sulfonyl]carbohydrazonoyl}phenyl benzoate
CID 6872715
[5-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6872737
[2-methoxy-5-[(E)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6872874
2-Methoxy-4-(2-((4-methylphenyl)sulfonyl)carbohydrazonoyl)phenyl benzoate
CID 9617979
(E)-5-[1-(4-octyloxy-3-methoxyphenyl)-1-phenylmethylene]-sulfohydrazono isophthalic acid
CID 16105531
(Z)-5-[1-(4-octyloxy-3-methoxyphenyl)-1-phenylmethylene]-sulfohydrazono isophthalic acid
CID 16105532
3-[[(E)-[(4-hexadecoxy-3-methoxyphenyl)-phenylmethylidene]amino]sulfamoyl]benzoic acid
CID 16105534
5-[[(E)-[(4-butoxy-3-methoxyphenyl)-phenylmethylidene]amino]sulfamoyl]benzene-1,3-dicarboxylic acid
CID 16105542

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid (CID 6875286) is 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is GDELURXDWOVYLW-JVWAILMASA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-33-25-14-19(8-13-24(25)34-17-18-6-9-21(10-7-18)26(29)30)16-27-28-35(31,32)23-12-11-20-4-2-3-5-22(20)15-23/h2-16,28H,17H2,1H3,(H,29,30)/b27-16+.
What are the key properties of 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 490.54 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-4-[(E)-(naphthalen-2-ylsulfonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6875286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).