[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

C24H20Cl2N2O6S — CID 126342555

IUPAC[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1OC
InChIInChI=1S/C24H20Cl2N2O6S/c1-3-11-33-21-10-9-17(14-22(21)32-2)24(29)28-27-15-16-12-19(25)23(20(26)13-16)34-35(30,31)18-7-5-4-6-8-18/h3-10,12-15H,1,11H2,2H3,(H,28,29)/b27-15+
InChIKeySHFHANPYHGLRFJ-JFLMPSFJSA-N
MW535.41 g/mol
LogP5.10
Rot. Bonds10

About [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate

[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126342555) has the molecular formula C24H20Cl2N2O6S and a molecular weight of 535.41 g/mol. Its IUPAC name is [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID126342555
Molecular FormulaC24H20Cl2N2O6S
Molecular Weight535.41 g/mol
Exact Mass534.04
IUPAC Name[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1OC
InChIInChI=1S/C24H20Cl2N2O6S/c1-3-11-33-21-10-9-17(14-22(21)32-2)24(29)28-27-15-16-12-19(25)23(20(26)13-16)34-35(30,31)18-7-5-4-6-8-18/h3-10,12-15H,1,11H2,2H3,(H,28,29)/b27-15+
InChIKeySHFHANPYHGLRFJ-JFLMPSFJSA-N
XLogP5.10
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126329774
[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126308395
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126330925
[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126319610
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 137143662
N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317717
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126337133
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 126342555) is [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is C=CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(Cl)c2)cc1OC.
What is the InChIKey of [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is SHFHANPYHGLRFJ-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H20Cl2N2O6S/c1-3-11-33-21-10-9-17(14-22(21)32-2)24(29)28-27-15-16-12-19(25)23(20(26)13-16)34-35(30,31)18-7-5-4-6-8-18/h3-10,12-15H,1,11H2,2H3,(H,28,29)/b27-15+.
What are the key properties of [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate?
[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 535.41 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126342555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).