[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C26H26Cl2N2O7S — CID 126308284

IUPAC[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C26H26Cl2N2O7S/c1-4-12-36-22-11-6-18(15-23(22)34-3)26(31)30-29-16-17-13-21(28)25(24(14-17)35-5-2)37-38(32,33)20-9-7-19(27)8-10-20/h6-11,13-16H,4-5,12H2,1-3H3,(H,30,31)/b29-16+
InChIKeyHOORMRINWDHVSC-MUFRIFMGSA-N
MW581.47 g/mol
LogP5.72
Rot. Bonds12

About [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126308284) has the molecular formula C26H26Cl2N2O7S and a molecular weight of 581.47 g/mol. Its IUPAC name is [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126308284
Molecular FormulaC26H26Cl2N2O7S
Molecular Weight581.47 g/mol
Exact Mass580.08
IUPAC Name[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1OC
InChIInChI=1S/C26H26Cl2N2O7S/c1-4-12-36-22-11-6-18(15-23(22)34-3)26(31)30-29-16-17-13-21(28)25(24(14-17)35-5-2)37-38(32,33)20-9-7-19(27)8-10-20/h6-11,13-16H,4-5,12H2,1-3H3,(H,30,31)/b29-16+
InChIKeyHOORMRINWDHVSC-MUFRIFMGSA-N
XLogP5.72
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 55.72
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-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
[2,6-dibromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126325574
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385
[2-chloro-4-[(E)-[(3-ethoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126318084
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[2,6-dichloro-4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126308395
[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-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126308284) is [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccc(Cl)cc3)c(OCC)c2)cc1OC.
What is the InChIKey of [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is HOORMRINWDHVSC-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H26Cl2N2O7S/c1-4-12-36-22-11-6-18(15-23(22)34-3)26(31)30-29-16-17-13-21(28)25(24(14-17)35-5-2)37-38(32,33)20-9-7-19(27)8-10-20/h6-11,13-16H,4-5,12H2,1-3H3,(H,30,31)/b29-16+.
What are the key properties of [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 581.47 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126308284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).