[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate

C30H28N2O7S — CID 126331585

IUPAC[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H28N2O7S/c1-3-37-29-19-24(15-17-26(29)38-21-22-10-6-4-7-11-22)30(33)32-31-20-23-14-16-27(28(18-23)36-2)39-40(34,35)25-12-8-5-9-13-25/h4-20H,3,21H2,1-2H3,(H,32,33)/b31-20+
InChIKeyYPSWURCHSVTWFU-AJBULDERSA-N
MW560.63 g/mol
LogP5.20
Rot. Bonds12

About [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate

[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate (PubChem CID 126331585) has the molecular formula C30H28N2O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
PubChem CID126331585
Molecular FormulaC30H28N2O7S
Molecular Weight560.63 g/mol
Exact Mass560.16
IUPAC Name[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H28N2O7S/c1-3-37-29-19-24(15-17-26(29)38-21-22-10-6-4-7-11-22)30(33)32-31-20-23-14-16-27(28(18-23)36-2)39-40(34,35)25-12-8-5-9-13-25/h4-20H,3,21H2,1-2H3,(H,32,33)/b31-20+
InChIKeyYPSWURCHSVTWFU-AJBULDERSA-N
XLogP5.20
TPSA112.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.20
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

[4-[(E)-[(3-ethoxy-4-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate
CID 126330575
[4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126316447
4-[[2-ethoxy-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126321160
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126307229
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[2-chloro-6-ethoxy-4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126339523
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 126323385

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate (CID 126331585) is [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate is CCOc1cc(C(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
The InChIKey is YPSWURCHSVTWFU-AJBULDERSA-N. The full InChI is InChI=1S/C30H28N2O7S/c1-3-37-29-19-24(15-17-26(29)38-21-22-10-6-4-7-11-22)30(33)32-31-20-23-14-16-27(28(18-23)36-2)39-40(34,35)25-12-8-5-9-13-25/h4-20H,3,21H2,1-2H3,(H,32,33)/b31-20+.
What are the key properties of [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate?
[4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate has a molecular weight of 560.63 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 126331585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).