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

C21H24FN3O3 — CID 19156084

IUPAC(4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H24FN3O3/c1-12-17-15(24-25-19(26)13-8-10-14(22)11-9-13)6-5-7-16(17)28-18(12)20(27)23-21(2,3)4/h8-11H,5-7H2,1-4H3,(H,23,27)(H,25,26)/b24-15+
InChIKeyZDTJDKBPQXJISM-BUVRLJJBSA-N
MW385.44 g/mol
LogP3.73
Rot. Bonds3

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

(4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156084) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156084
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name(4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C21H24FN3O3/c1-12-17-15(24-25-19(26)13-8-10-14(22)11-9-13)6-5-7-16(17)28-18(12)20(27)23-21(2,3)4/h8-11H,5-7H2,1-4H3,(H,23,27)(H,25,26)/b24-15+
InChIKeyZDTJDKBPQXJISM-BUVRLJJBSA-N
XLogP3.73
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.73
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)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156084) is (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(C)(C)C)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is ZDTJDKBPQXJISM-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-12-17-15(24-25-19(26)13-8-10-14(22)11-9-13)6-5-7-16(17)28-18(12)20(27)23-21(2,3)4/h8-11H,5-7H2,1-4H3,(H,23,27)(H,25,26)/b24-15+.
What are the key properties of (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-tert-butyl-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).