[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

C24H19Br2ClN2O6S — CID 126330925

IUPAC[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C24H19Br2ClN2O6S/c1-3-10-34-21-9-4-16(13-22(21)33-2)24(30)29-28-14-15-11-19(25)23(20(26)12-15)35-36(31,32)18-7-5-17(27)6-8-18/h3-9,11-14H,1,10H2,2H3,(H,29,30)/b28-14+
InChIKeyVNWOQQBERJZEPD-CCVNUDIWSA-N
MW658.75 g/mol
LogP5.97
Rot. Bonds10

About [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate

[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 126330925) has the molecular formula C24H19Br2ClN2O6S and a molecular weight of 658.75 g/mol. Its IUPAC name is [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID126330925
Molecular FormulaC24H19Br2ClN2O6S
Molecular Weight658.75 g/mol
Exact Mass655.90
IUPAC Name[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
SMILESC=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1OC
InChIInChI=1S/C24H19Br2ClN2O6S/c1-3-10-34-21-9-4-16(13-22(21)33-2)24(30)29-28-14-15-11-19(25)23(20(26)12-15)35-36(31,32)18-7-5-17(27)6-8-18/h3-9,11-14H,1,10H2,2H3,(H,29,30)/b28-14+
InChIKeyVNWOQQBERJZEPD-CCVNUDIWSA-N
XLogP5.97
TPSA103.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[2,6-dibromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126325574
[2-bromo-6-ethoxy-4-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126317494
[2-methoxy-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126319610
N-[(E)-(3,5-dibromo-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126337575
[2,6-dichloro-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 126342555
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
[2,6-dibromo-4-[(E)-[(4-ethoxy-3-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126319375
2-[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126323493
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126337133
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126307160
[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 [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate (CID 126330925) is [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is C=CCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OS(=O)(=O)c3ccc(Cl)cc3)c(Br)c2)cc1OC.
What is the InChIKey of [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is VNWOQQBERJZEPD-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H19Br2ClN2O6S/c1-3-10-34-21-9-4-16(13-22(21)33-2)24(30)29-28-14-15-11-19(25)23(20(26)12-15)35-36(31,32)18-7-5-17(27)6-8-18/h3-9,11-14H,1,10H2,2H3,(H,29,30)/b28-14+.
What are the key properties of [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate?
[2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 658.75 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[(E)-[(3-methoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 126330925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).