[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate

C26H25ClN2O7S — CID 126329774

IUPAC[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H25ClN2O7S/c1-4-13-35-22-12-11-19(16-23(22)34-5-2)26(30)29-28-17-18-14-21(27)25(24(15-18)33-3)36-37(31,32)20-9-7-6-8-10-20/h4,6-12,14-17H,1,5,13H2,2-3H3,(H,29,30)/b28-17+
InChIKeyOQZRAKPWZIBXHW-OGLMXYFKSA-N
MW545.01 g/mol
LogP4.84
Rot. Bonds12

About [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate

[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate (PubChem CID 126329774) has the molecular formula C26H25ClN2O7S and a molecular weight of 545.01 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
PubChem CID126329774
Molecular FormulaC26H25ClN2O7S
Molecular Weight545.01 g/mol
Exact Mass544.11
IUPAC Name[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H25ClN2O7S/c1-4-13-35-22-12-11-19(16-23(22)34-5-2)26(30)29-28-17-18-14-21(27)25(24(15-18)33-3)36-37(31,32)20-9-7-6-8-10-20/h4,6-12,14-17H,1,5,13H2,2-3H3,(H,29,30)/b28-17+
InChIKeyOQZRAKPWZIBXHW-OGLMXYFKSA-N
XLogP4.84
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126342555
[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] 4-methylbenzenesulfonate
CID 126326077
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[2-bromo-6-ethoxy-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126317494
N-[(E)-(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126324368
[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126337133
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate (CID 126329774) is [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate is C=CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1OCC.
What is the InChIKey of [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
The InChIKey is OQZRAKPWZIBXHW-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H25ClN2O7S/c1-4-13-35-22-12-11-19(16-23(22)34-5-2)26(30)29-28-17-18-14-21(27)25(24(15-18)33-3)36-37(31,32)20-9-7-6-8-10-20/h4,6-12,14-17H,1,5,13H2,2-3H3,(H,29,30)/b28-17+.
What are the key properties of [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate?
[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate has a molecular weight of 545.01 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126329774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).