2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid

C24H24N2O6S — CID 87989794

IUPAC2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
SMILESCOc1cccc(CC(=O)N/N=C/c2ccccc2-c2cc(C)cc(OC)c2S(=O)(=O)O)c1
InChIInChI=1S/C24H24N2O6S/c1-16-11-21(24(33(28,29)30)22(12-16)32-3)20-10-5-4-8-18(20)15-25-26-23(27)14-17-7-6-9-19(13-17)31-2/h4-13,15H,14H2,1-3H3,(H,26,27)(H,28,29,30)/b25-15+
InChIKeyUFCLOVPVOKSCRD-MFKUBSTISA-N
MW468.53 g/mol
LogP3.62
Rot. Bonds8

About 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid

2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid (PubChem CID 87989794) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
PubChem CID87989794
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
SMILESCOc1cccc(CC(=O)N/N=C/c2ccccc2-c2cc(C)cc(OC)c2S(=O)(=O)O)c1
InChIInChI=1S/C24H24N2O6S/c1-16-11-21(24(33(28,29)30)22(12-16)32-3)20-10-5-4-8-18(20)15-25-26-23(27)14-17-7-6-9-19(13-17)31-2/h4-13,15H,14H2,1-3H3,(H,26,27)(H,28,29,30)/b25-15+
InChIKeyUFCLOVPVOKSCRD-MFKUBSTISA-N
XLogP3.62
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.62
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 22185677
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
N-[(E)-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 50867457
pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 87982520
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 73234064
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 135719851
N-[(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 136618840
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 135538036
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
N-[[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 1249215
N-[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5497349
N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 50866666

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid (CID 87989794) is 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid is COc1cccc(CC(=O)N/N=C/c2ccccc2-c2cc(C)cc(OC)c2S(=O)(=O)O)c1.
What is the InChIKey of 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid?
The InChIKey is UFCLOVPVOKSCRD-MFKUBSTISA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-16-11-21(24(33(28,29)30)22(12-16)32-3)20-10-5-4-8-18(20)15-25-26-23(27)14-17-7-6-9-19(13-17)31-2/h4-13,15H,14H2,1-3H3,(H,26,27)(H,28,29,30)/b25-15+.
What are the key properties of 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid?
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid has a molecular weight of 468.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 87989794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).