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

C25H24FN3O3 — CID 19156068

IUPAC(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(CNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)cc1
InChIInChI=1S/C25H24FN3O3/c1-15-6-8-17(9-7-15)14-27-25(31)23-16(2)22-20(4-3-5-21(22)32-23)28-29-24(30)18-10-12-19(26)13-11-18/h6-13H,3-5,14H2,1-2H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyYTERCBQYQABENO-VFCFBJKWSA-N
MW433.48 g/mol
LogP4.44
Rot. Bonds5

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

(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156068) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156068
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(CNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)cc1
InChIInChI=1S/C25H24FN3O3/c1-15-6-8-17(9-7-15)14-27-25(31)23-16(2)22-20(4-3-5-21(22)32-23)28-29-24(30)18-10-12-19(26)13-11-18/h6-13H,3-5,14H2,1-2H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyYTERCBQYQABENO-VFCFBJKWSA-N
XLogP4.44
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156068) is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(CNC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)cc1.
What is the InChIKey of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is YTERCBQYQABENO-VFCFBJKWSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-15-6-8-17(9-7-15)14-27-25(31)23-16(2)22-20(4-3-5-21(22)32-23)28-29-24(30)18-10-12-19(26)13-11-18/h6-13H,3-5,14H2,1-2H3,(H,27,31)(H,29,30)/b28-20+.
What are the key properties of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).