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

C26H25Cl2N3O4 — CID 19160387

IUPAC(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2)c1ccccc1
InChIInChI=1S/C26H25Cl2N3O4/c1-3-31(18-8-5-4-6-9-18)26(33)25-16(2)24-20(10-7-11-22(24)35-25)29-30-23(32)15-34-21-13-12-17(27)14-19(21)28/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3,(H,30,32)/b29-20+
InChIKeyQFPHCFNECOFSBP-ZTKZIYFRSA-N
MW514.41 g/mol
LogP5.80
Rot. Bonds7

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

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160387) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160387
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2)c1ccccc1
InChIInChI=1S/C26H25Cl2N3O4/c1-3-31(18-8-5-4-6-9-18)26(33)25-16(2)24-20(10-7-11-22(24)35-25)29-30-23(32)15-34-21-13-12-17(27)14-19(21)28/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3,(H,30,32)/b29-20+
InChIKeyQFPHCFNECOFSBP-ZTKZIYFRSA-N
XLogP5.80
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
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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Related Compounds

(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)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160315
(4E)-N-benzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160386
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160271
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(3,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160299
2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19160342
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160297
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160307
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160358
(4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160298
(4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160289
2-(2,4-dichlorophenoxy)-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19160368

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160387) is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2)c1ccccc1.
What is the InChIKey of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is QFPHCFNECOFSBP-ZTKZIYFRSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-3-31(18-8-5-4-6-9-18)26(33)25-16(2)24-20(10-7-11-22(24)35-25)29-30-23(32)15-34-21-13-12-17(27)14-19(21)28/h4-6,8-9,12-14H,3,7,10-11,15H2,1-2H3,(H,30,32)/b29-20+.
What are the key properties of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 514.41 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).