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

C24H23N5O6 — CID 19159299

IUPAC(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC3)c1
InChIInChI=1S/C24H23N5O6/c1-13-7-8-14(2)19(11-13)25-24(30)23-15(3)22-18(5-4-6-21(22)35-23)27-26-17-10-9-16(28(31)32)12-20(17)29(33)34/h7-12,26H,4-6H2,1-3H3,(H,25,30)/b27-18+
InChIKeyXZAIRGCOSYVYEU-OVVQPSECSA-N
MW477.48 g/mol
LogP5.43
Rot. Bonds6

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

(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159299) has the molecular formula C24H23N5O6 and a molecular weight of 477.48 g/mol. Its IUPAC name is (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159299
Molecular FormulaC24H23N5O6
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Name(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC3)c1
InChIInChI=1S/C24H23N5O6/c1-13-7-8-14(2)19(11-13)25-24(30)23-15(3)22-18(5-4-6-21(22)35-23)27-26-17-10-9-16(28(31)32)12-20(17)29(33)34/h7-12,26H,4-6H2,1-3H3,(H,25,30)/b27-18+
InChIKeyXZAIRGCOSYVYEU-OVVQPSECSA-N
XLogP5.43
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-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]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159340
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159294
(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-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159287
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159362
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159129
methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19159265
(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159383
(4E)-N-(2,5-dimethoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159101
(4E)-3-methyl-N-[(4-methylphenyl)methyl]-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159092
(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159971

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159299) is (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(C)c(NC(=O)c2oc3c(c2C)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCC3)c1.
What is the InChIKey of (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is XZAIRGCOSYVYEU-OVVQPSECSA-N. The full InChI is InChI=1S/C24H23N5O6/c1-13-7-8-14(2)19(11-13)25-24(30)23-15(3)22-18(5-4-6-21(22)35-23)27-26-17-10-9-16(28(31)32)12-20(17)29(33)34/h7-12,26H,4-6H2,1-3H3,(H,25,30)/b27-18+.
What are the key properties of (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 477.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).