[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C26H27ClN2O6S — CID 126330922

IUPAC[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1OCC
InChIInChI=1S/C26H27ClN2O6S/c1-4-14-34-24-13-9-20(16-25(24)33-5-2)26(30)29-28-17-19-8-12-23(22(27)15-19)35-36(31,32)21-10-6-18(3)7-11-21/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30)/b28-17+
InChIKeyVNAGJWNBIIFFFN-OGLMXYFKSA-N
MW531.03 g/mol
LogP5.37
Rot. Bonds11

About [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126330922) has the molecular formula C26H27ClN2O6S and a molecular weight of 531.03 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126330922
Molecular FormulaC26H27ClN2O6S
Molecular Weight531.03 g/mol
Exact Mass530.13
IUPAC Name[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1OCC
InChIInChI=1S/C26H27ClN2O6S/c1-4-14-34-24-13-9-20(16-25(24)33-5-2)26(30)29-28-17-19-8-12-23(22(27)15-19)35-36(31,32)21-10-6-18(3)7-11-21/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30)/b28-17+
InChIKeyVNAGJWNBIIFFFN-OGLMXYFKSA-N
XLogP5.37
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 55.37
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

[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126318084
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
N-[(E)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126318595
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126316420
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 94851327
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
N-[(E)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126332611
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126340605
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126318762

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 126330922) is [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is CCCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1OCC.
What is the InChIKey of [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is VNAGJWNBIIFFFN-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H27ClN2O6S/c1-4-14-34-24-13-9-20(16-25(24)33-5-2)26(30)29-28-17-19-8-12-23(22(27)15-19)35-36(31,32)21-10-6-18(3)7-11-21/h6-13,15-17H,4-5,14H2,1-3H3,(H,29,30)/b28-17+.
What are the key properties of [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 531.03 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126330922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).