(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C23H18Cl2FN3O3 — CID 19156101

IUPAC(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C23H18Cl2FN3O3/c1-12-20-18(28-29-22(30)13-5-7-16(26)8-6-13)3-2-4-19(20)32-21(12)23(31)27-17-10-14(24)9-15(25)11-17/h5-11H,2-4H2,1H3,(H,27,31)(H,29,30)/b28-18+
InChIKeyZLNIXSRDAJXFLU-MTDXEUNCSA-N
MW474.32 g/mol
LogP5.76
Rot. Bonds4

About (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156101) has the molecular formula C23H18Cl2FN3O3 and a molecular weight of 474.32 g/mol. Its IUPAC name is (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156101
Molecular FormulaC23H18Cl2FN3O3
Molecular Weight474.32 g/mol
Exact Mass473.07
IUPAC Name(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C23H18Cl2FN3O3/c1-12-20-18(28-29-22(30)13-5-7-16(26)8-6-13)3-2-4-19(20)32-21(12)23(31)27-17-10-14(24)9-15(25)11-17/h5-11H,2-4H2,1H3,(H,27,31)(H,29,30)/b28-18+
InChIKeyZLNIXSRDAJXFLU-MTDXEUNCSA-N
XLogP5.76
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.32
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4E)-N-(3,5-dichlorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155261
(4E)-N-(3,5-dimethylphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156086
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(3-chloro-4-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155771
(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155821
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155774
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
potassium (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 23689191

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156101) is (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is ZLNIXSRDAJXFLU-MTDXEUNCSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O3/c1-12-20-18(28-29-22(30)13-5-7-16(26)8-6-13)3-2-4-19(20)32-21(12)23(31)27-17-10-14(24)9-15(25)11-17/h5-11H,2-4H2,1H3,(H,27,31)(H,29,30)/b28-18+.
What are the key properties of (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 474.32 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).