[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

C26H27ClN2O7S — CID 126326077

IUPAC[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H27ClN2O7S/c1-5-34-22-12-9-19(15-23(22)35-6-2)26(30)29-28-16-18-13-21(27)25(24(14-18)33-4)36-37(31,32)20-10-7-17(3)8-11-20/h7-16H,5-6H2,1-4H3,(H,29,30)/b28-16+
InChIKeyNVABBTUQCSJXDS-LQKURTRISA-N
MW547.03 g/mol
LogP4.99
Rot. Bonds11

About [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate

[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 126326077) has the molecular formula C26H27ClN2O7S and a molecular weight of 547.03 g/mol. Its IUPAC name is [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID126326077
Molecular FormulaC26H27ClN2O7S
Molecular Weight547.03 g/mol
Exact Mass546.12
IUPAC Name[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1OCC
InChIInChI=1S/C26H27ClN2O7S/c1-5-34-22-12-9-19(15-23(22)35-6-2)26(30)29-28-16-18-13-21(27)25(24(14-18)33-4)36-37(31,32)20-10-7-17(3)8-11-20/h7-16H,5-6H2,1-4H3,(H,29,30)/b28-16+
InChIKeyNVABBTUQCSJXDS-LQKURTRISA-N
XLogP4.99
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[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-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126319375
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126337133
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126330922
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 126326077) is [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is CCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1OCC.
What is the InChIKey of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is NVABBTUQCSJXDS-LQKURTRISA-N. The full InChI is InChI=1S/C26H27ClN2O7S/c1-5-34-22-12-9-19(15-23(22)35-6-2)26(30)29-28-16-18-13-21(27)25(24(14-18)33-4)36-37(31,32)20-10-7-17(3)8-11-20/h7-16H,5-6H2,1-4H3,(H,29,30)/b28-16+.
What are the key properties of [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate?
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 547.03 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126326077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).