[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate

C28H22Cl2N2O6S — CID 124540114

IUPAC[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2N2O6S/c1-36-27-16-20(4-15-26(27)38-39(34,35)25-13-9-23(30)10-14-25)17-31-32-28(33)21-5-11-24(12-6-21)37-18-19-2-7-22(29)8-3-19/h2-17H,18H2,1H3,(H,32,33)/b31-17-
InChIKeyVHCIUEMROVCPFG-LJUMEUDFSA-N
MW585.47 g/mol
LogP6.11
Rot. Bonds10

About [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate

[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate (PubChem CID 124540114) has the molecular formula C28H22Cl2N2O6S and a molecular weight of 585.47 g/mol. Its IUPAC name is [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
PubChem CID124540114
Molecular FormulaC28H22Cl2N2O6S
Molecular Weight585.47 g/mol
Exact Mass584.06
IUPAC Name[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
SMILESCOc1cc(/C=N\NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H22Cl2N2O6S/c1-36-27-16-20(4-15-26(27)38-39(34,35)25-13-9-23(30)10-14-25)17-31-32-28(33)21-5-11-24(12-6-21)37-18-19-2-7-22(29)8-3-19/h2-17H,18H2,1H3,(H,32,33)/b31-17-
InChIKeyVHCIUEMROVCPFG-LJUMEUDFSA-N
XLogP6.11
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 56.11
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

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 6166221
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126319610
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 1001655
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3395646
[2-chloro-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126340695
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate (CID 124540114) is [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate is COc1cc(/C=N\NC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
The InChIKey is VHCIUEMROVCPFG-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H22Cl2N2O6S/c1-36-27-16-20(4-15-26(27)38-39(34,35)25-13-9-23(30)10-14-25)17-31-32-28(33)21-5-11-24(12-6-21)37-18-19-2-7-22(29)8-3-19/h2-17H,18H2,1H3,(H,32,33)/b31-17-.
What are the key properties of [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate?
[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate has a molecular weight of 585.47 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 124540114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).