N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide

C18H15BrFN3O4 — CID 4855794

IUPACN'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NNC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C18H15BrFN3O4/c1-11(27-14-5-2-12(9-21)3-6-14)18(25)23-22-17(24)10-26-16-7-4-13(19)8-15(16)20/h2-8,11H,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyKQXUSZMLPQUICI-UHFFFAOYSA-N
MW436.24 g/mol
LogP2.45
Rot. Bonds6

About N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide

N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide (PubChem CID 4855794) has the molecular formula C18H15BrFN3O4 and a molecular weight of 436.24 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide
PubChem CID4855794
Molecular FormulaC18H15BrFN3O4
Molecular Weight436.24 g/mol
Exact Mass435.02
IUPAC NameN'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide
SMILESCC(Oc1ccc(C#N)cc1)C(=O)NNC(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C18H15BrFN3O4/c1-11(27-14-5-2-12(9-21)3-6-14)18(25)23-22-17(24)10-26-16-7-4-13(19)8-15(16)20/h2-8,11H,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyKQXUSZMLPQUICI-UHFFFAOYSA-N
XLogP2.45
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N'-[2-(4-bromophenoxy)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 7964947
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 26929895
N'-[2-(2,4-dibromophenoxy)acetyl]-2-phenoxypropanehydrazide
CID 4940104
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619
N'-[2-(4-bromophenoxy)acetyl]-2-(4-nitrophenoxy)propanehydrazide
CID 4951401
(2R)-N'-[2-(2-fluorophenoxy)acetyl]-2-naphthalen-2-yloxypropanehydrazide
CID 7927377
N'-[2-(4-bromophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 3499331
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
(2S)-N'-[2-(4-chlorophenoxy)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 40611223
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268
(5-bromo-2-methoxyphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8510311
N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 17189052

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide?
The IUPAC name of N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide (CID 4855794) is N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide?
The canonical SMILES for N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide is CC(Oc1ccc(C#N)cc1)C(=O)NNC(=O)COc1ccc(Br)cc1F.
What is the InChIKey of N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide?
The InChIKey is KQXUSZMLPQUICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O4/c1-11(27-14-5-2-12(9-21)3-6-14)18(25)23-22-17(24)10-26-16-7-4-13(19)8-15(16)20/h2-8,11H,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide?
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide has a molecular weight of 436.24 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-cyanophenoxy)propanehydrazide is sourced from PubChem (CID 4855794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).