[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C22H15BrFN3O4 — CID 6056663

IUPAC[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H15BrFN3O4/c23-16-3-1-2-15(12-16)22(30)31-19-10-4-14(5-11-19)13-25-27-21(29)20(28)26-18-8-6-17(24)7-9-18/h1-13H,(H,26,28)(H,27,29)/b25-13-
InChIKeyROIVKBISUIPMOE-MXAYSNPKSA-N
MW484.28 g/mol
LogP3.90
Rot. Bonds5

About [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 6056663) has the molecular formula C22H15BrFN3O4 and a molecular weight of 484.28 g/mol. Its IUPAC name is [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID6056663
Molecular FormulaC22H15BrFN3O4
Molecular Weight484.28 g/mol
Exact Mass483.02
IUPAC Name[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(N/N=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H15BrFN3O4/c23-16-3-1-2-15(12-16)22(30)31-19-10-4-14(5-11-19)13-25-27-21(29)20(28)26-18-8-6-17(24)7-9-18/h1-13H,(H,26,28)(H,27,29)/b25-13-
InChIKeyROIVKBISUIPMOE-MXAYSNPKSA-N
XLogP3.90
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.28
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3255877
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5186669
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3856790
[4-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 3344650
[4-[[[2-[2-(cyclohexylcarbamoyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 5211946
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 6056663) is [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(N/N=C\c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is ROIVKBISUIPMOE-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H15BrFN3O4/c23-16-3-1-2-15(12-16)22(30)31-19-10-4-14(5-11-19)13-25-27-21(29)20(28)26-18-8-6-17(24)7-9-18/h1-13H,(H,26,28)(H,27,29)/b25-13-.
What are the key properties of [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 484.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 6056663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).