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

C23H21N5O7 — CID 19159287

IUPAC(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC3)c1
InChIInChI=1S/C23H21N5O7/c1-13-21-18(26-25-17-10-9-15(27(30)31)12-19(17)28(32)33)7-4-8-20(21)35-22(13)23(29)24-14-5-3-6-16(11-14)34-2/h3,5-6,9-12,25H,4,7-8H2,1-2H3,(H,24,29)/b26-18+
InChIKeyZIPLZZFMCVZZBT-NLRVBDNBSA-N
MW479.45 g/mol
LogP4.82
Rot. Bonds7

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

(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159287) has the molecular formula C23H21N5O7 and a molecular weight of 479.45 g/mol. Its IUPAC name is (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159287
Molecular FormulaC23H21N5O7
Molecular Weight479.45 g/mol
Exact Mass479.14
IUPAC Name(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1cccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC3)c1
InChIInChI=1S/C23H21N5O7/c1-13-21-18(26-25-17-10-9-15(27(30)31)12-19(17)28(32)33)7-4-8-20(21)35-22(13)23(29)24-14-5-3-6-16(11-14)34-2/h3,5-6,9-12,25H,4,7-8H2,1-2H3,(H,24,29)/b26-18+
InChIKeyZIPLZZFMCVZZBT-NLRVBDNBSA-N
XLogP4.82
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159350
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159340
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520
(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159299
(4E)-N-tert-butyl-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159274
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159294
(4E)-N-(2,5-dimethoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159101
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159362
(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159383
methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19159265
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156097
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159287) is (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1cccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC3)c1.
What is the InChIKey of (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is ZIPLZZFMCVZZBT-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H21N5O7/c1-13-21-18(26-25-17-10-9-15(27(30)31)12-19(17)28(32)33)7-4-8-20(21)35-22(13)23(29)24-14-5-3-6-16(11-14)34-2/h3,5-6,9-12,25H,4,7-8H2,1-2H3,(H,24,29)/b26-18+.
What are the key properties of (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).