[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C22H15ClFN3O4 — CID 5186669

IUPAC[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H15ClFN3O4/c23-19-4-2-1-3-18(19)22(30)31-17-11-5-14(6-12-17)13-25-27-21(29)20(28)26-16-9-7-15(24)8-10-16/h1-13H,(H,26,28)(H,27,29)
InChIKeyMYDIDSNMVNPTAK-UHFFFAOYSA-N
MW439.83 g/mol
LogP3.79
Rot. Bonds5

About [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 5186669) has the molecular formula C22H15ClFN3O4 and a molecular weight of 439.83 g/mol. Its IUPAC name is [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID5186669
Molecular FormulaC22H15ClFN3O4
Molecular Weight439.83 g/mol
Exact Mass439.07
IUPAC Name[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H15ClFN3O4/c23-19-4-2-1-3-18(19)22(30)31-17-11-5-14(6-12-17)13-25-27-21(29)20(28)26-16-9-7-15(24)8-10-16/h1-13H,(H,26,28)(H,27,29)
InChIKeyMYDIDSNMVNPTAK-UHFFFAOYSA-N
XLogP3.79
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.83
LogP ≤ 53.79
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'}

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Related Compounds

[4-[(Z)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6000154
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077
[4-[(E)-[[2-(3-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060665
[4-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060942
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 1117179
[4-[(Z)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6296161
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3480577
[4-[(Z)-[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6056663
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6060453
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060761
[4-bromo-2-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011844
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060758

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 5186669) is [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is MYDIDSNMVNPTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O4/c23-19-4-2-1-3-18(19)22(30)31-17-11-5-14(6-12-17)13-25-27-21(29)20(28)26-16-9-7-15(24)8-10-16/h1-13H,(H,26,28)(H,27,29).
What are the key properties of [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 439.83 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(4-fluoroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 5186669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).