6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

C24H20FN3O6 — CID 46496103

IUPAC6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(C(=O)O)c1OC
InChIInChI=1S/C24H20FN3O6/c1-33-19-11-8-16(20(24(31)32)21(19)34-2)13-26-28-23(30)15-4-3-5-18(12-15)27-22(29)14-6-9-17(25)10-7-14/h3-13H,1-2H3,(H,27,29)(H,28,30)(H,31,32)/b26-13+
InChIKeyAIZWDKPECDMNDR-LGJNPRDNSA-N
MW465.44 g/mol
LogP3.56
Rot. Bonds8

About 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 46496103) has the molecular formula C24H20FN3O6 and a molecular weight of 465.44 g/mol. Its IUPAC name is 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
PubChem CID46496103
Molecular FormulaC24H20FN3O6
Molecular Weight465.44 g/mol
Exact Mass465.13
IUPAC Name6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(C(=O)O)c1OC
InChIInChI=1S/C24H20FN3O6/c1-33-19-11-8-16(20(24(31)32)21(19)34-2)13-26-28-23(30)15-4-3-5-18(12-15)27-22(29)14-6-9-17(25)10-7-14/h3-13H,1-2H3,(H,27,29)(H,28,30)(H,31,32)/b26-13+
InChIKeyAIZWDKPECDMNDR-LGJNPRDNSA-N
XLogP3.56
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (CID 46496103) is 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is AIZWDKPECDMNDR-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H20FN3O6/c1-33-19-11-8-16(20(24(31)32)21(19)34-2)13-26-28-23(30)15-4-3-5-18(12-15)27-22(29)14-6-9-17(25)10-7-14/h3-13H,1-2H3,(H,27,29)(H,28,30)(H,31,32)/b26-13+.
What are the key properties of 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 465.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 46496103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).