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

C20H22FN3O4 — CID 19156063

IUPAC(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C20H22FN3O4/c1-12-17-15(23-24-19(25)13-6-8-14(21)9-7-13)4-3-5-16(17)28-18(12)20(26)22-10-11-27-2/h6-9H,3-5,10-11H2,1-2H3,(H,22,26)(H,24,25)/b23-15+
InChIKeyRLNJXPCICDSLBX-HZHRSRAPSA-N
MW387.41 g/mol
LogP2.57
Rot. Bonds6

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

(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156063) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156063
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C20H22FN3O4/c1-12-17-15(23-24-19(25)13-6-8-14(21)9-7-13)4-3-5-16(17)28-18(12)20(26)22-10-11-27-2/h6-9H,3-5,10-11H2,1-2H3,(H,22,26)(H,24,25)/b23-15+
InChIKeyRLNJXPCICDSLBX-HZHRSRAPSA-N
XLogP2.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156063) is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is RLNJXPCICDSLBX-HZHRSRAPSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-12-17-15(23-24-19(25)13-6-8-14(21)9-7-13)4-3-5-16(17)28-18(12)20(26)22-10-11-27-2/h6-9H,3-5,10-11H2,1-2H3,(H,22,26)(H,24,25)/b23-15+.
What are the key properties of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 387.41 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).