ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate

C25H28BrN3O8 — CID 3620505

IUPACethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)cc1OC
InChIInChI=1S/C25H28BrN3O8/c1-5-34-21(30)12-35-23-17(26)8-15(9-20(23)33-4)11-27-29-25(32)22(14(2)3)28-24(31)16-6-7-18-19(10-16)37-13-36-18/h6-11,14,22H,5,12-13H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyKNOPOPPNGWDHBZ-UHFFFAOYSA-N
MW578.42 g/mol
LogP3.03
Rot. Bonds11

About ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate

ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate (PubChem CID 3620505) has the molecular formula C25H28BrN3O8 and a molecular weight of 578.42 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate
PubChem CID3620505
Molecular FormulaC25H28BrN3O8
Molecular Weight578.42 g/mol
Exact Mass577.11
IUPAC Nameethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)cc1OC
InChIInChI=1S/C25H28BrN3O8/c1-5-34-21(30)12-35-23-17(26)8-15(9-20(23)33-4)11-27-29-25(32)22(14(2)3)28-24(31)16-6-7-18-19(10-16)37-13-36-18/h6-11,14,22H,5,12-13H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyKNOPOPPNGWDHBZ-UHFFFAOYSA-N
XLogP3.03
TPSA133.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3946047
ethyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3525796
ethyl 2-[2-bromo-4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3312045
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4002361
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 4314952
N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 3520007
N-[1-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3620036
N-[1-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614352
methyl 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
N-[1-[(2E)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135614955
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 4317979
ethyl 4-[[2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]acetyl]amino]benzoate
CID 5196976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate (CID 3620505) is ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc3c(c2)OCO3)C(C)C)cc1OC.
What is the InChIKey of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate?
The InChIKey is KNOPOPPNGWDHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O8/c1-5-34-21(30)12-35-23-17(26)8-15(9-20(23)33-4)11-27-29-25(32)22(14(2)3)28-24(31)16-6-7-18-19(10-16)37-13-36-18/h6-11,14,22H,5,12-13H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate?
ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate has a molecular weight of 578.42 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[[2-(1,3-benzodioxole-5-carbonylamino)-3-methylbutanoyl]hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3620505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).