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

C25H24N4O6 — CID 19156497

IUPAC(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)CCC3)cc1
InChIInChI=1S/C25H24N4O6/c1-3-34-19-13-9-17(10-14-19)26-25(31)23-15(2)22-20(5-4-6-21(22)35-23)27-28-24(30)16-7-11-18(12-8-16)29(32)33/h7-14H,3-6H2,1-2H3,(H,26,31)(H,28,30)/b27-20+
InChIKeyPEUUYAOOMUTHLS-NHFJDJAPSA-N
MW476.49 g/mol
LogP4.62
Rot. Bonds7

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

(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156497) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156497
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Name(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)CCC3)cc1
InChIInChI=1S/C25H24N4O6/c1-3-34-19-13-9-17(10-14-19)26-25(31)23-15(2)22-20(5-4-6-21(22)35-23)27-28-24(30)16-7-11-18(12-8-16)29(32)33/h7-14H,3-6H2,1-2H3,(H,26,31)(H,28,30)/b27-20+
InChIKeyPEUUYAOOMUTHLS-NHFJDJAPSA-N
XLogP4.62
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.62
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-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159153
(4E)-N-(4-butoxyphenyl)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157641
(4E)-N-(9-ethylcarbazol-3-yl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156426
(4E)-3-methyl-N-(5-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156544
(4E)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156542
(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156489
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-nitrobenzamide
CID 19156503
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157672
(4E)-N-(4-ethoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161871
(4E)-N'-(4-methoxybenzoyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159202
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
N-[(E)-[3-methyl-2-[(3-nitrophenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158338

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156497) is (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)CCC3)cc1.
What is the InChIKey of (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is PEUUYAOOMUTHLS-NHFJDJAPSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-3-34-19-13-9-17(10-14-19)26-25(31)23-15(2)22-20(5-4-6-21(22)35-23)27-28-24(30)16-7-11-18(12-8-16)29(32)33/h7-14H,3-6H2,1-2H3,(H,26,31)(H,28,30)/b27-20+.
What are the key properties of (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 476.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).