[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate

C23H18BrN3O6 — CID 4672562

IUPAC[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H18BrN3O6/c1-15(32-20-11-7-19(8-12-20)27(30)31)22(28)26-25-14-16-5-9-21(10-6-16)33-23(29)17-3-2-4-18(24)13-17/h2-15H,1H3,(H,26,28)
InChIKeyXJAJFGSISPPMDA-UHFFFAOYSA-N
MW512.32 g/mol
LogP4.49
Rot. Bonds8

About [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 4672562) has the molecular formula C23H18BrN3O6 and a molecular weight of 512.32 g/mol. Its IUPAC name is [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID4672562
Molecular FormulaC23H18BrN3O6
Molecular Weight512.32 g/mol
Exact Mass511.04
IUPAC Name[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H18BrN3O6/c1-15(32-20-11-7-19(8-12-20)27(30)31)22(28)26-25-14-16-5-9-21(10-6-16)33-23(29)17-3-2-4-18(24)13-17/h2-15H,1H3,(H,26,28)
InChIKeyXJAJFGSISPPMDA-UHFFFAOYSA-N
XLogP4.49
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 135659369
N-[(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 5147897
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)propanamide
CID 136766986
[4-[(2-phenoxypropanoylhydrazinylidene)methyl]phenyl] benzoate
CID 4633646
[4-[(E)-[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 44722050
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
[4-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 3868279
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4116942
2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135472513
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
[2-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5146529

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 4672562) is [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is XJAJFGSISPPMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O6/c1-15(32-20-11-7-19(8-12-20)27(30)31)22(28)26-25-14-16-5-9-21(10-6-16)33-23(29)17-3-2-4-18(24)13-17/h2-15H,1H3,(H,26,28).
What are the key properties of [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 512.32 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 4672562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).