propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate

C23H21Br2N3O5 — CID 126193500

IUPACpropan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=N/NC(=O)COc2c(Br)cc(Br)c3cccnc23)cc1
InChIInChI=1S/C23H21Br2N3O5/c1-14(2)33-21(30)13-31-16-7-5-15(6-8-16)11-27-28-20(29)12-32-23-19(25)10-18(24)17-4-3-9-26-22(17)23/h3-11,14H,12-13H2,1-2H3,(H,28,29)/b27-11+
InChIKeyOCBYZXJPXGRUJZ-LUOAPIJWSA-N
MW579.25 g/mol
LogP4.62
Rot. Bonds9

About propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate

propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126193500) has the molecular formula C23H21Br2N3O5 and a molecular weight of 579.25 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126193500
Molecular FormulaC23H21Br2N3O5
Molecular Weight579.25 g/mol
Exact Mass576.98
IUPAC Namepropan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCC(C)OC(=O)COc1ccc(/C=N/NC(=O)COc2c(Br)cc(Br)c3cccnc23)cc1
InChIInChI=1S/C23H21Br2N3O5/c1-14(2)33-21(30)13-31-16-7-5-15(6-8-16)11-27-28-20(29)12-32-23-19(25)10-18(24)17-4-3-9-26-22(17)23/h3-11,14H,12-13H2,1-2H3,(H,28,29)/b27-11+
InChIKeyOCBYZXJPXGRUJZ-LUOAPIJWSA-N
XLogP4.62
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.25
LogP ≤ 54.62
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'}

Analyze propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

propan-2-yl 2-[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988895
propan-2-yl 2-[4-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 40988837
2-(5,7-dibromoquinolin-8-yl)oxy-N-methylacetamide
CID 7866129
propan-2-yl 2-[4-[(Z)-[(3-iodobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126193130
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19189761
propan-2-yl 2-[4-[[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 3965917
2-(4-methylphenoxy)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 968437
propan-2-yl 2-[4-[(Z)-[(2-methoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6148234
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 5427428
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126029459
2-(2,6-dibromo-4-methylphenoxy)-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 1034891
N-(2-methoxyphenyl)-2-[4-[(Z)-[(2-quinolin-8-yloxyacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 126025869

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126193500) is propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate is CC(C)OC(=O)COc1ccc(/C=N/NC(=O)COc2c(Br)cc(Br)c3cccnc23)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is OCBYZXJPXGRUJZ-LUOAPIJWSA-N. The full InChI is InChI=1S/C23H21Br2N3O5/c1-14(2)33-21(30)13-31-16-7-5-15(6-8-16)11-27-28-20(29)12-32-23-19(25)10-18(24)17-4-3-9-26-22(17)23/h3-11,14H,12-13H2,1-2H3,(H,28,29)/b27-11+.
What are the key properties of propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate?
propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 579.25 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(E)-[[2-(5,7-dibromoquinolin-8-yl)oxyacetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126193500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).