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

C26H26FN3O3 — CID 19156691

IUPAC(4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1F)CCC2)c1cccc(C)c1
InChIInChI=1S/C26H26FN3O3/c1-4-30(18-10-7-9-16(2)15-18)26(32)24-17(3)23-21(13-8-14-22(23)33-24)28-29-25(31)19-11-5-6-12-20(19)27/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,29,31)/b28-21+
InChIKeyQSIVLWFNCHPCFN-SGWCAAJKSA-N
MW447.51 g/mol
LogP5.17
Rot. Bonds5

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

(4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156691) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156691
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1F)CCC2)c1cccc(C)c1
InChIInChI=1S/C26H26FN3O3/c1-4-30(18-10-7-9-16(2)15-18)26(32)24-17(3)23-21(13-8-14-22(23)33-24)28-29-25(31)19-11-5-6-12-20(19)27/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,29,31)/b28-21+
InChIKeyQSIVLWFNCHPCFN-SGWCAAJKSA-N
XLogP5.17
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
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-ethyl-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157363
(4E)-N-ethyl-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161225
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160385
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157699
(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156701
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156958
N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide
CID 19156647
(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156715
N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide
CID 19158188
(4E)-N-(2-methoxyethyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157743
(4E)-N-benzyl-4-[(2-bromobenzoyl)hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157028

Frequently Asked Questions

What is the IUPAC name of (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156691) is (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1F)CCC2)c1cccc(C)c1.
What is the InChIKey of (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is QSIVLWFNCHPCFN-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-4-30(18-10-7-9-16(2)15-18)26(32)24-17(3)23-21(13-8-14-22(23)33-24)28-29-25(31)19-11-5-6-12-20(19)27/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,29,31)/b28-21+.
What are the key properties of (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).