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

C24H22ClN3O4 — CID 19163161

IUPAC(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C24H22ClN3O4/c1-13-10-11-15(25)12-18(13)26-24(31)22-14(2)21-17(7-5-9-20(21)32-22)27-28-23(30)16-6-3-4-8-19(16)29/h3-4,6,8,10-12,29H,5,7,9H2,1-2H3,(H,26,31)(H,28,30)/b27-17+
InChIKeyNKVHLJAZEPKLDT-WPWMEQJKSA-N
MW451.91 g/mol
LogP4.98
Rot. Bonds4

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

(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19163161) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19163161
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C24H22ClN3O4/c1-13-10-11-15(25)12-18(13)26-24(31)22-14(2)21-17(7-5-9-20(21)32-22)27-28-23(30)16-6-3-4-8-19(16)29/h3-4,6,8,10-12,29H,5,7,9H2,1-2H3,(H,26,31)(H,28,30)/b27-17+
InChIKeyNKVHLJAZEPKLDT-WPWMEQJKSA-N
XLogP4.98
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.98
H-Bond Donors ≤ 53
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-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156950
(4E)-4-(benzoylhydrazinylidene)-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155102
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155774
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
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-(4-chloro-2-methylphenyl)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157282
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-phenoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157031
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157484
(4E)-N-(2,5-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160674
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19163161) is (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1O)CCC2.
What is the InChIKey of (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is NKVHLJAZEPKLDT-WPWMEQJKSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c1-13-10-11-15(25)12-18(13)26-24(31)22-14(2)21-17(7-5-9-20(21)32-22)27-28-23(30)16-6-3-4-8-19(16)29/h3-4,6,8,10-12,29H,5,7,9H2,1-2H3,(H,26,31)(H,28,30)/b27-17+.
What are the key properties of (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(5-chloro-2-methylphenyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19163161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).