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

C24H20Cl2N2O4 — CID 19157556

IUPAC(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc(Cl)c2)CCC3)ccc1Cl
InChIInChI=1S/C24H20Cl2N2O4/c1-13-11-17(9-10-18(13)26)31-24(30)22-14(2)21-19(7-4-8-20(21)32-22)27-28-23(29)15-5-3-6-16(25)12-15/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,28,29)/b27-19+
InChIKeyCBXUAIGVSLGFJB-ZXVVBBHZSA-N
MW471.34 g/mol
LogP5.89
Rot. Bonds4

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

(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19157556) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19157556
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC Name(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc(Cl)c2)CCC3)ccc1Cl
InChIInChI=1S/C24H20Cl2N2O4/c1-13-11-17(9-10-18(13)26)31-24(30)22-14(2)21-19(7-4-8-20(21)32-22)27-28-23(29)15-5-3-6-16(25)12-15/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,28,29)/b27-19+
InChIKeyCBXUAIGVSLGFJB-ZXVVBBHZSA-N
XLogP5.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.89
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

(4-chloro-3-methylphenyl) (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156044
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157484
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
3-chloro-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157526
3-chloro-N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157513
3-chloro-N-[(E)-[3-methyl-2-[(pyridine-4-carbonylamino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157523
(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157933
phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157202
ethyl 2-[[(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157544
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157552

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19157556) is (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc(Cl)c2)CCC3)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is CBXUAIGVSLGFJB-ZXVVBBHZSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c1-13-11-17(9-10-18(13)26)31-24(30)22-14(2)21-19(7-4-8-20(21)32-22)27-28-23(29)15-5-3-6-16(25)12-15/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,28,29)/b27-19+.
What are the key properties of (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 471.34 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19157556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).