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

C25H24Cl2N2O6S — CID 126316420

IUPAC[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C25H24Cl2N2O6S/c1-3-13-34-23-11-5-17(15-24(23)33-4-2)25(30)29-28-16-18-14-20(27)8-12-22(18)35-36(31,32)21-9-6-19(26)7-10-21/h5-12,14-16H,3-4,13H2,1-2H3,(H,29,30)/b28-16+
InChIKeySXBVJLMEQQKUTK-LQKURTRISA-N
MW551.45 g/mol
LogP5.71
Rot. Bonds11

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

[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126316420) has the molecular formula C25H24Cl2N2O6S and a molecular weight of 551.45 g/mol. Its IUPAC name is [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126316420
Molecular FormulaC25H24Cl2N2O6S
Molecular Weight551.45 g/mol
Exact Mass550.07
IUPAC Name[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C25H24Cl2N2O6S/c1-3-13-34-23-11-5-17(15-24(23)33-4-2)25(30)29-28-16-18-14-20(27)8-12-22(18)35-36(31,32)21-9-6-19(26)7-10-21/h5-12,14-16H,3-4,13H2,1-2H3,(H,29,30)/b28-16+
InChIKeySXBVJLMEQQKUTK-LQKURTRISA-N
XLogP5.71
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 55.71
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-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126340605
[4-chloro-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126336966
[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-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126308284
[4-bromo-2-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126326869
[2-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126309576
[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-chlorobenzenesulfonate
CID 126337133
[2,6-dibromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126325574
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 126103010

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126316420) is [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OS(=O)(=O)c2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is SXBVJLMEQQKUTK-LQKURTRISA-N. The full InChI is InChI=1S/C25H24Cl2N2O6S/c1-3-13-34-23-11-5-17(15-24(23)33-4-2)25(30)29-28-16-18-14-20(27)8-12-22(18)35-36(31,32)21-9-6-19(26)7-10-21/h5-12,14-16H,3-4,13H2,1-2H3,(H,29,30)/b28-16+.
What are the key properties of [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 551.45 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126316420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).