4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid

C21H15BrN2O4 — CID 4044463

IUPAC4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NN=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C21H15BrN2O4/c22-17-3-1-2-16(12-17)21(27)28-19-10-4-14(5-11-19)13-23-24-18-8-6-15(7-9-18)20(25)26/h1-13,24H,(H,25,26)
InChIKeyCTCWLWRLCKTKKL-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.81
Rot. Bonds6

About 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid

4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 4044463) has the molecular formula C21H15BrN2O4 and a molecular weight of 439.27 g/mol. Its IUPAC name is 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID4044463
Molecular FormulaC21H15BrN2O4
Molecular Weight439.27 g/mol
Exact Mass438.02
IUPAC Name4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(NN=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1
InChIInChI=1S/C21H15BrN2O4/c22-17-3-1-2-16(12-17)21(27)28-19-10-4-14(5-11-19)13-23-24-18-8-6-15(7-9-18)20(25)26/h1-13,24H,(H,25,26)
InChIKeyCTCWLWRLCKTKKL-UHFFFAOYSA-N
XLogP4.81
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505202
4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110341095
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(Z)-[[2-[(2,2-diphenylacetyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6304344
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
[4-[[(2-amino-3,5-dibromobenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4052668
[4-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4620113

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 4044463) is 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(NN=Cc2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1.
What is the InChIKey of 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is CTCWLWRLCKTKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN2O4/c22-17-3-1-2-16(12-17)21(27)28-19-10-4-14(5-11-19)13-23-24-18-8-6-15(7-9-18)20(25)26/h1-13,24H,(H,25,26).
What are the key properties of 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 439.27 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 4044463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).