[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C29H26N2O6S — CID 126315862

IUPAC[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C29H26N2O6S/c1-21-8-15-26(16-9-21)38(33,34)37-25-13-10-22(11-14-25)19-30-31-29(32)24-12-17-27(28(18-24)35-2)36-20-23-6-4-3-5-7-23/h3-19H,20H2,1-2H3,(H,31,32)/b30-19+
InChIKeyLKRIDBPFCTZXEM-NDZAJKAJSA-N
MW530.60 g/mol
LogP5.11
Rot. Bonds10

About [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126315862) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126315862
Molecular FormulaC29H26N2O6S
Molecular Weight530.60 g/mol
Exact Mass530.15
IUPAC Name[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C29H26N2O6S/c1-21-8-15-26(16-9-21)38(33,34)37-25-13-10-22(11-14-25)19-30-31-29(32)24-12-17-27(28(18-24)35-2)36-20-23-6-4-3-5-7-23/h3-19H,20H2,1-2H3,(H,31,32)/b30-19+
InChIKeyLKRIDBPFCTZXEM-NDZAJKAJSA-N
XLogP5.11
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.60
LogP ≤ 55.11
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

[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126331585
3,4-dimethoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6305371
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
3-methoxy-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327410
N-[(4-methylphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932926
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 4932965
N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033739
[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 124540114
2-methoxy-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6068795

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 126315862) is [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is COc1cc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is LKRIDBPFCTZXEM-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-21-8-15-26(16-9-21)38(33,34)37-25-13-10-22(11-14-25)19-30-31-29(32)24-12-17-27(28(18-24)35-2)36-20-23-6-4-3-5-7-23/h3-19H,20H2,1-2H3,(H,31,32)/b30-19+.
What are the key properties of [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 530.60 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 126315862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).