[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C23H20Cl2N2O6S — CID 126340695

IUPAC[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1OC
InChIInChI=1S/C23H20Cl2N2O6S/c1-3-32-21-11-5-16(13-22(21)31-2)23(28)27-26-14-15-4-10-20(19(25)12-15)33-34(29,30)18-8-6-17(24)7-9-18/h4-14H,3H2,1-2H3,(H,27,28)/b26-14+
InChIKeySXRQQODYFHBXJJ-VULFUBBASA-N
MW523.39 g/mol
LogP4.93
Rot. Bonds9

About [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126340695) has the molecular formula C23H20Cl2N2O6S and a molecular weight of 523.39 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126340695
Molecular FormulaC23H20Cl2N2O6S
Molecular Weight523.39 g/mol
Exact Mass522.04
IUPAC Name[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1OC
InChIInChI=1S/C23H20Cl2N2O6S/c1-3-32-21-11-5-16(13-22(21)31-2)23(28)27-26-14-15-4-10-20(19(25)12-15)33-34(29,30)18-8-6-17(24)7-9-18/h4-14H,3H2,1-2H3,(H,27,28)/b26-14+
InChIKeySXRQQODYFHBXJJ-VULFUBBASA-N
XLogP4.93
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 54.93
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

[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126318084
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126319610
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126330922
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126333569
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126337133
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319509
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126340695) is [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)cc1OC.
What is the InChIKey of [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is SXRQQODYFHBXJJ-VULFUBBASA-N. The full InChI is InChI=1S/C23H20Cl2N2O6S/c1-3-32-21-11-5-16(13-22(21)31-2)23(28)27-26-14-15-4-10-20(19(25)12-15)33-34(29,30)18-8-6-17(24)7-9-18/h4-14H,3H2,1-2H3,(H,27,28)/b26-14+.
What are the key properties of [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 523.39 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126340695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).