(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C23H17Cl2FN2O4 — CID 19156701

IUPAC(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2
InChIInChI=1S/C23H17Cl2FN2O4/c1-12-20-17(27-28-22(29)14-5-2-3-6-16(14)26)7-4-8-19(20)31-21(12)23(30)32-18-10-9-13(24)11-15(18)25/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,28,29)/b27-17+
InChIKeyRZAYIZVIVDENGT-WPWMEQJKSA-N
MW475.30 g/mol
LogP5.72
Rot. Bonds4

About (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19156701) has the molecular formula C23H17Cl2FN2O4 and a molecular weight of 475.30 g/mol. Its IUPAC name is (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19156701
Molecular FormulaC23H17Cl2FN2O4
Molecular Weight475.30 g/mol
Exact Mass474.05
IUPAC Name(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2
InChIInChI=1S/C23H17Cl2FN2O4/c1-12-20-17(27-28-22(29)14-5-2-3-6-16(14)26)7-4-8-19(20)31-21(12)23(30)32-18-10-9-13(24)11-15(18)25/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,28,29)/b27-17+
InChIKeyRZAYIZVIVDENGT-WPWMEQJKSA-N
XLogP5.72
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.30
LogP ≤ 55.72
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157933
quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156864
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160271
(2,4-dichlorophenyl) (4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162408
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814
(4-fluorophenyl) (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163273
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
2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157987
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
(4E)-N-ethyl-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156691
(4E)-N-(4-chloro-2-methylphenyl)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157282
(4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160298

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19156701) is (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Cl)cc2Cl)oc2c1/C(=N/NC(=O)c1ccccc1F)CCC2.
What is the InChIKey of (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is RZAYIZVIVDENGT-WPWMEQJKSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O4/c1-12-20-17(27-28-22(29)14-5-2-3-6-16(14)26)7-4-8-19(20)31-21(12)23(30)32-18-10-9-13(24)11-15(18)25/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,28,29)/b27-17+.
What are the key properties of (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 475.30 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19156701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).