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

C26H25Cl2N3O4 — CID 19160297

IUPAC(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1
InChIInChI=1S/C26H25Cl2N3O4/c1-3-16-7-10-18(11-8-16)29-26(33)25-15(2)24-20(5-4-6-22(24)35-25)30-31-23(32)14-34-21-12-9-17(27)13-19(21)28/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H,31,32)/b30-20+
InChIKeyXXDDCMCVCNYEGH-TWKHWXDSSA-N
MW514.41 g/mol
LogP5.95
Rot. Bonds7

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

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160297) 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-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160297
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1
InChIInChI=1S/C26H25Cl2N3O4/c1-3-16-7-10-18(11-8-16)29-26(33)25-15(2)24-20(5-4-6-22(24)35-25)30-31-23(32)14-34-21-12-9-17(27)13-19(21)28/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H,31,32)/b30-20+
InChIKeyXXDDCMCVCNYEGH-TWKHWXDSSA-N
XLogP5.95
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 55.95
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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Related Compounds

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(3,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160299
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160358
(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
(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-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160271
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160326
2-(2,4-dichlorophenoxy)-N-[(E)-[2-[[(4-methoxybenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19160376
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160409
(4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160315
(4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160298
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-ethyl-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160387
(4E)-N-benzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160386

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160297) is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1.
What is the InChIKey of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is XXDDCMCVCNYEGH-TWKHWXDSSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-3-16-7-10-18(11-8-16)29-26(33)25-15(2)24-20(5-4-6-22(24)35-25)30-31-23(32)14-34-21-12-9-17(27)13-19(21)28/h7-13H,3-6,14H2,1-2H3,(H,29,33)(H,31,32)/b30-20+.
What are the key properties of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 514.41 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 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-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).