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

C24H20Cl2FN3O4 — CID 19160271

IUPAC(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2F)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C24H20Cl2FN3O4/c1-13-22-18(29-30-21(31)12-33-19-10-9-14(25)11-15(19)26)7-4-8-20(22)34-23(13)24(32)28-17-6-3-2-5-16(17)27/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,28,32)(H,30,31)/b29-18+
InChIKeyQKHHFOSSONRILU-RDRPBHBLSA-N
MW504.35 g/mol
LogP5.52
Rot. Bonds6

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

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160271) has the molecular formula C24H20Cl2FN3O4 and a molecular weight of 504.35 g/mol. Its IUPAC name is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160271
Molecular FormulaC24H20Cl2FN3O4
Molecular Weight504.35 g/mol
Exact Mass503.08
IUPAC Name(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2F)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C24H20Cl2FN3O4/c1-13-22-18(29-30-21(31)12-33-19-10-9-14(25)11-15(19)26)7-4-8-20(22)34-23(13)24(32)28-17-6-3-2-5-16(17)27/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,28,32)(H,30,31)/b29-18+
InChIKeyQKHHFOSSONRILU-RDRPBHBLSA-N
XLogP5.52
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.35
LogP ≤ 55.52
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-(2,5-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160307
(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]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160409
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160326
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160358
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-ethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160297
(4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160315
(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-(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)-N-benzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160386
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
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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160271) is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-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-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2F)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2.
What is the InChIKey of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is QKHHFOSSONRILU-RDRPBHBLSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O4/c1-13-22-18(29-30-21(31)12-33-19-10-9-14(25)11-15(19)26)7-4-8-20(22)34-23(13)24(32)28-17-6-3-2-5-16(17)27/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,28,32)(H,30,31)/b29-18+.
What are the key properties of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 504.35 g/mol, XLogP of 5.52, 6 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-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).