N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

C23H18FN3O4 — CID 5430558

IUPACN-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O4/c1-14(26-27-23(29)17-6-11-20-21(12-17)31-13-30-20)15-4-9-19(10-5-15)25-22(28)16-2-7-18(24)8-3-16/h2-12H,13H2,1H3,(H,25,28)(H,27,29)/b26-14-
InChIKeyLTDXOSNUTVRDBL-WGARJPEWSA-N
MW419.41 g/mol
LogP3.96
Rot. Bonds5

About N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5430558) has the molecular formula C23H18FN3O4 and a molecular weight of 419.41 g/mol. Its IUPAC name is N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5430558
Molecular FormulaC23H18FN3O4
Molecular Weight419.41 g/mol
Exact Mass419.13
IUPAC NameN-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O4/c1-14(26-27-23(29)17-6-11-20-21(12-17)31-13-30-20)15-4-9-19(10-5-15)25-22(28)16-2-7-18(24)8-3-16/h2-12H,13H2,1H3,(H,25,28)(H,27,29)/b26-14-
InChIKeyLTDXOSNUTVRDBL-WGARJPEWSA-N
XLogP3.96
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.96
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'}

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Related Compounds

N'-{(1E)-[4-(dimethylamino)phenyl]methylene}-1,3-benzodioxole-5-carbohydrazide
CID 6870699
4-(Benzo[d][1,3]dioxol-5-yl)-2-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-oxoethyl)-6-phenylpyrid-azin-3(2H)-one (14)
CID 126842803
N-(4-benzamido-3-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 1092904
N-(2-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 669568
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
N-Benzo[1,3]dioxol-5-yl-3-[(4-methoxy-benzoyl)-hydrazono]-butyramide
CID 9627967
N-(3,4-difluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 673500
N-(4-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 788810
N-{3-[N-(1,3-benzodioxol-5-ylcarbonyl)ethanehydrazonoyl]phenyl}-2,2-dimethylpropanamide
CID 5455229
N-(3-fluorophenyl)-1,3-benzodioxole-5-carboxamide
CID 876790
Benzo[1,3]dioxole-5-carboxylic acid (3-propionylamino-phenyl)-amide
CID 647324
N-[3-(butyrylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 649298

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5430558) is N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LTDXOSNUTVRDBL-WGARJPEWSA-N. The full InChI is InChI=1S/C23H18FN3O4/c1-14(26-27-23(29)17-6-11-20-21(12-17)31-13-30-20)15-4-9-19(10-5-15)25-22(28)16-2-7-18(24)8-3-16/h2-12H,13H2,1H3,(H,25,28)(H,27,29)/b26-14-.
What are the key properties of N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5430558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).