N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

C23H19BrFN3O3 — CID 6882731

IUPACN-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESO=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H19BrFN3O3/c24-19-9-10-21(31-15-16-5-2-1-3-6-16)18(11-19)13-27-28-22(29)14-26-23(30)17-7-4-8-20(25)12-17/h1-13H,14-15H2,(H,26,30)(H,28,29)/b27-13+
InChIKeyYDZRZSALGDUKHO-UVHMKAGCSA-N
MW484.33 g/mol
LogP4.05
Rot. Bonds8

About N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide

N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 6882731) has the molecular formula C23H19BrFN3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
PubChem CID6882731
Molecular FormulaC23H19BrFN3O3
Molecular Weight484.33 g/mol
Exact Mass483.06
IUPAC NameN-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
SMILESO=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIInChI=1S/C23H19BrFN3O3/c24-19-9-10-21(31-15-16-5-2-1-3-6-16)18(11-19)13-27-28-22(29)14-26-23(30)17-7-4-8-20(25)12-17/h1-13H,14-15H2,(H,26,30)(H,28,29)/b27-13+
InChIKeyYDZRZSALGDUKHO-UVHMKAGCSA-N
XLogP4.05
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide (CID 6882731) is N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1.
What is the InChIKey of N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
The InChIKey is YDZRZSALGDUKHO-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H19BrFN3O3/c24-19-9-10-21(31-15-16-5-2-1-3-6-16)18(11-19)13-27-28-22(29)14-26-23(30)17-7-4-8-20(25)12-17/h1-13H,14-15H2,(H,26,30)(H,28,29)/b27-13+.
What are the key properties of N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide?
N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 484.33 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(5-bromo-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 6882731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).