phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate

C25H26N2O6S — CID 22185677

IUPACphenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
SMILESCCOc1cc(C)cc(/C=N/NC(=O)Cc2cccc(OC)c2)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C25H26N2O6S/c1-4-32-23-14-18(2)13-20(25(23)34(29,30)33-21-10-6-5-7-11-21)17-26-27-24(28)16-19-9-8-12-22(15-19)31-3/h5-15,17H,4,16H2,1-3H3,(H,27,28)/b26-17+
InChIKeyKKIAWRKLNVTWJH-YZSQISJMSA-N
MW482.56 g/mol
LogP3.86
Rot. Bonds10

About phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate

phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate (PubChem CID 22185677) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namephenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
PubChem CID22185677
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Namephenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
SMILESCCOc1cc(C)cc(/C=N/NC(=O)Cc2cccc(OC)c2)c1S(=O)(=O)Oc1ccccc1
InChIInChI=1S/C25H26N2O6S/c1-4-32-23-14-18(2)13-20(25(23)34(29,30)33-21-10-6-5-7-11-21)17-26-27-24(28)16-19-9-8-12-22(15-19)31-3/h5-15,17H,4,16H2,1-3H3,(H,27,28)/b26-17+
InChIKeyKKIAWRKLNVTWJH-YZSQISJMSA-N
XLogP3.86
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-butoxy-2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]benzenesulfonate
CID 90939000
2-methoxy-6-[2-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl]-4-methylbenzenesulfonic acid
CID 87989794
phenyl 2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-propylbenzenesulfonate
CID 91017918
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
pyridin-2-yl 3-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate
CID 87982520
N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 110515359
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 73234064
N-[(2-ethoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 968708
2-ethoxy-N-[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6028587
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

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
The IUPAC name of phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate (CID 22185677) is phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate.
What is the SMILES notation for phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
The canonical SMILES for phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate is CCOc1cc(C)cc(/C=N/NC(=O)Cc2cccc(OC)c2)c1S(=O)(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
The InChIKey is KKIAWRKLNVTWJH-YZSQISJMSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-4-32-23-14-18(2)13-20(25(23)34(29,30)33-21-10-6-5-7-11-21)17-26-27-24(28)16-19-9-8-12-22(15-19)31-3/h5-15,17H,4,16H2,1-3H3,(H,27,28)/b26-17+.
What are the key properties of phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate?
phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate has a molecular weight of 482.56 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethoxy-6-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]-4-methylbenzenesulfonate is sourced from PubChem (CID 22185677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).