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

C23H19N3O6 — CID 19157202

IUPACphenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C23H19N3O6/c1-14-20-18(24-25-22(27)15-7-5-8-16(13-15)26(29)30)11-6-12-19(20)32-21(14)23(28)31-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12H2,1H3,(H,25,27)/b24-18+
InChIKeyUUCNZTHVONMUOJ-HKOYGPOVSA-N
MW433.42 g/mol
LogP4.19
Rot. Bonds5

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

phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19157202) has the molecular formula C23H19N3O6 and a molecular weight of 433.42 g/mol. Its IUPAC name is phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namephenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19157202
Molecular FormulaC23H19N3O6
Molecular Weight433.42 g/mol
Exact Mass433.13
IUPAC Namephenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccccc2)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C23H19N3O6/c1-14-20-18(24-25-22(27)15-7-5-8-16(13-15)26(29)30)11-6-12-19(20)32-21(14)23(28)31-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12H2,1H3,(H,25,27)/b24-18+
InChIKeyUUCNZTHVONMUOJ-HKOYGPOVSA-N
XLogP4.19
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157193
(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157201
N-[(E)-[3-methyl-2-[[(4-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157179
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157157
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184
phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160896
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157219
N-[(E)-[3-methyl-2-[(3-nitrophenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158338
(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157556

Frequently Asked Questions

What is the IUPAC name of phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19157202) is phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccccc2)oc2c1/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)CCC2.
What is the InChIKey of phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is UUCNZTHVONMUOJ-HKOYGPOVSA-N. The full InChI is InChI=1S/C23H19N3O6/c1-14-20-18(24-25-22(27)15-7-5-8-16(13-15)26(29)30)11-6-12-19(20)32-21(14)23(28)31-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12H2,1H3,(H,25,27)/b24-18+.
What are the key properties of phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 433.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19157202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).