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

C24H21Cl2N3O3 — CID 19155774

IUPAC(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C24H21Cl2N3O3/c1-13-6-9-17(26)12-19(13)27-24(31)22-14(2)21-18(4-3-5-20(21)32-22)28-29-23(30)15-7-10-16(25)11-8-15/h6-12H,3-5H2,1-2H3,(H,27,31)(H,29,30)/b28-18+
InChIKeyBVEQWHFREPZBGA-MTDXEUNCSA-N
MW470.36 g/mol
LogP5.93
Rot. Bonds4

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

(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155774) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155774
Molecular FormulaC24H21Cl2N3O3
Molecular Weight470.36 g/mol
Exact Mass469.10
IUPAC Name(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C24H21Cl2N3O3/c1-13-6-9-17(26)12-19(13)27-24(31)22-14(2)21-18(4-3-5-20(21)32-22)28-29-23(30)15-7-10-16(25)11-8-15/h6-12H,3-5H2,1-2H3,(H,27,31)(H,29,30)/b28-18+
InChIKeyBVEQWHFREPZBGA-MTDXEUNCSA-N
XLogP5.93
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.36
LogP ≤ 55.93
H-Bond Donors ≤ 52
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)-4-(benzoylhydrazinylidene)-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155102
N-[(E)-[2-[(5-chloro-2-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158462
(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163161
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(3-chloro-4-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155771
(4E)-N-(2,5-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158156
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156950
(4E)-N-(2,5-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160674
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157484
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819
(4E)-N-(2,4-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158088
(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160613
(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155821

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155774) is (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2.
What is the InChIKey of (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is BVEQWHFREPZBGA-MTDXEUNCSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-13-6-9-17(26)12-19(13)27-24(31)22-14(2)21-18(4-3-5-20(21)32-22)28-29-23(30)15-7-10-16(25)11-8-15/h6-12H,3-5H2,1-2H3,(H,27,31)(H,29,30)/b28-18+.
What are the key properties of (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 470.36 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).