[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

C29H23F3N2O5S — CID 73233933

IUPAC[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1ccccc1OCc1ccccc1)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H23F3N2O5S/c30-29(31,32)24-14-16-25(17-15-24)40(36,37)39-27-13-7-5-11-23(27)19-33-34-28(35)18-22-10-4-6-12-26(22)38-20-21-8-2-1-3-9-21/h1-17,19H,18,20H2,(H,34,35)
InChIKeyDBVZRWHTHGQMDN-UHFFFAOYSA-N
MW568.57 g/mol
LogP5.74
Rot. Bonds10

About [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 73233933) has the molecular formula C29H23F3N2O5S and a molecular weight of 568.57 g/mol. Its IUPAC name is [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID73233933
Molecular FormulaC29H23F3N2O5S
Molecular Weight568.57 g/mol
Exact Mass568.13
IUPAC Name[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=C(Cc1ccccc1OCc1ccccc1)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H23F3N2O5S/c30-29(31,32)24-14-16-25(17-15-24)40(36,37)39-27-13-7-5-11-23(27)19-33-34-28(35)18-22-10-4-6-12-26(22)38-20-21-8-2-1-3-9-21/h1-17,19H,18,20H2,(H,34,35)
InChIKeyDBVZRWHTHGQMDN-UHFFFAOYSA-N
XLogP5.74
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
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_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[[2-(2-bromophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233918
[2-[[[2-(3-chlorophenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73234025
[2-[[[2-(1H-indol-3-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233881
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233948
[2-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 73233953
[2-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3127361
[2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzenesulfonate
CID 73233988
[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 22185544
[2-[[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-phenoxybenzenesulfonate
CID 73234068
N,N'-bis[(Z)-(2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6089663
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (CID 73233933) is [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is O=C(Cc1ccccc1OCc1ccccc1)NN=Cc1ccccc1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is DBVZRWHTHGQMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O5S/c30-29(31,32)24-14-16-25(17-15-24)40(36,37)39-27-13-7-5-11-23(27)19-33-34-28(35)18-22-10-4-6-12-26(22)38-20-21-8-2-1-3-9-21/h1-17,19H,18,20H2,(H,34,35).
What are the key properties of [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate?
[2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 568.57 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(2-phenylmethoxyphenyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 73233933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).