4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid

C21H15FN2O4 — CID 110341095

IUPAC4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H15FN2O4/c22-17-7-3-16(4-8-17)21(27)28-19-11-1-14(2-12-19)13-23-24-18-9-5-15(6-10-18)20(25)26/h1-13,24H,(H,25,26)/b23-13+
InChIKeyBGEFCPLNDYLJIT-YDZHTSKRSA-N
MW378.36 g/mol
LogP4.19
Rot. Bonds6

About 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid (PubChem CID 110341095) has the molecular formula C21H15FN2O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
PubChem CID110341095
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C21H15FN2O4/c22-17-7-3-16(4-8-17)21(27)28-19-11-1-14(2-12-19)13-23-24-18-9-5-15(6-10-18)20(25)26/h1-13,24H,(H,25,26)/b23-13+
InChIKeyBGEFCPLNDYLJIT-YDZHTSKRSA-N
XLogP4.19
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.19
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

[4-[(E)-[(4-methoxyphenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 110509030
[4-[[(4-nitrophenyl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 3560230
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
3-[(2E)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110505202
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 40963720
[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-fluorobenzoate
CID 110341082
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 27269074
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 78596939
4-[2-[[4-(2-methylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841204
methyl 2-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110341087

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid (CID 110341095) is 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is BGEFCPLNDYLJIT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H15FN2O4/c22-17-7-3-16(4-8-17)21(27)28-19-11-1-14(2-12-19)13-23-24-18-9-5-15(6-10-18)20(25)26/h1-13,24H,(H,25,26)/b23-13+.
What are the key properties of 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 378.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[4-(4-fluorobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 110341095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).