[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C25H23ClN2O7S — CID 126319610

IUPAC[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H23ClN2O7S/c1-4-13-34-21-12-6-18(15-24(21)33-3)25(29)28-27-16-17-5-11-22(23(14-17)32-2)35-36(30,31)20-9-7-19(26)8-10-20/h4-12,14-16H,1,13H2,2-3H3,(H,28,29)/b27-16+
InChIKeyPYZMSJDEBXYLEC-JVWAILMASA-N
MW530.99 g/mol
LogP4.45
Rot. Bonds11

About [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126319610) has the molecular formula C25H23ClN2O7S and a molecular weight of 530.99 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126319610
Molecular FormulaC25H23ClN2O7S
Molecular Weight530.99 g/mol
Exact Mass530.09
IUPAC Name[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H23ClN2O7S/c1-4-13-34-21-12-6-18(15-24(21)33-3)25(29)28-27-16-17-5-11-22(23(14-17)32-2)35-36(30,31)20-9-7-19(26)8-10-20/h4-12,14-16H,1,13H2,2-3H3,(H,28,29)/b27-16+
InChIKeyPYZMSJDEBXYLEC-JVWAILMASA-N
XLogP4.45
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 54.45
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

[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126330925
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 124540114
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126342555
[2-bromo-6-ethoxy-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126317494
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 3622607
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051
[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
[2-chloro-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126329774

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126319610) is [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1OC.
What is the InChIKey of [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is PYZMSJDEBXYLEC-JVWAILMASA-N. The full InChI is InChI=1S/C25H23ClN2O7S/c1-4-13-34-21-12-6-18(15-24(21)33-3)25(29)28-27-16-17-5-11-22(23(14-17)32-2)35-36(30,31)20-9-7-19(26)8-10-20/h4-12,14-16H,1,13H2,2-3H3,(H,28,29)/b27-16+.
What are the key properties of [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 530.99 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126319610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).