(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C26H21N5O5 — CID 19157219

IUPAC(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C26H21N5O5/c1-15-23-21(29-30-25(32)16-6-2-7-17(14-16)31(34)35)11-4-12-22(23)36-24(15)26(33)28-20-10-3-9-19-18(20)8-5-13-27-19/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,28,33)(H,30,32)/b29-21+
InChIKeyQNHZUAGXMVZLIQ-XHLNEMQHSA-N
MW483.48 g/mol
LogP4.77
Rot. Bonds5

About (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157219) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19157219
Molecular FormulaC26H21N5O5
Molecular Weight483.48 g/mol
Exact Mass483.15
IUPAC Name(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C26H21N5O5/c1-15-23-21(29-30-25(32)16-6-2-7-17(14-16)31(34)35)11-4-12-22(23)36-24(15)26(33)28-20-10-3-9-19-18(20)8-5-13-27-19/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,28,33)(H,30,32)/b29-21+
InChIKeyQNHZUAGXMVZLIQ-XHLNEMQHSA-N
XLogP4.77
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157157
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157193
(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156715
N-[(E)-[3-methyl-2-[(3-nitrophenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158338
N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157179
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160241
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520
phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157202
(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)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156542
(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157201

Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157219) is (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc3ncccc23)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2.
What is the InChIKey of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is QNHZUAGXMVZLIQ-XHLNEMQHSA-N. The full InChI is InChI=1S/C26H21N5O5/c1-15-23-21(29-30-25(32)16-6-2-7-17(14-16)31(34)35)11-4-12-22(23)36-24(15)26(33)28-20-10-3-9-19-18(20)8-5-13-27-19/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,28,33)(H,30,32)/b29-21+.
What are the key properties of (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 483.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).