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

C21H24FN3O4 — CID 19156056

IUPAC(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H24FN3O4/c1-12(11-28-3)23-21(27)19-13(2)18-16(5-4-6-17(18)29-19)24-25-20(26)14-7-9-15(22)10-8-14/h7-10,12H,4-6,11H2,1-3H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyNJKQIEBNYOOHIF-LFVJCYFKSA-N
MW401.44 g/mol
LogP2.96
Rot. Bonds6

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

(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156056) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156056
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H24FN3O4/c1-12(11-28-3)23-21(27)19-13(2)18-16(5-4-6-17(18)29-19)24-25-20(26)14-7-9-15(22)10-8-14/h7-10,12H,4-6,11H2,1-3H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyNJKQIEBNYOOHIF-LFVJCYFKSA-N
XLogP2.96
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156056) is (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is NJKQIEBNYOOHIF-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-12(11-28-3)23-21(27)19-13(2)18-16(5-4-6-17(18)29-19)24-25-20(26)14-7-9-15(22)10-8-14/h7-10,12H,4-6,11H2,1-3H3,(H,23,27)(H,25,26)/b24-16+.
What are the key properties of (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.96, 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-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).