methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate

C25H23N5O8 — CID 19159265

IUPACmethyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2
InChIInChI=1S/C25H23N5O8/c1-14-22-18(27-26-17-12-11-15(29(33)34)13-20(17)30(35)36)8-6-10-21(22)38-23(14)24(31)28(2)19-9-5-4-7-16(19)25(32)37-3/h4-5,7,9,11-13,26H,6,8,10H2,1-3H3/b27-18+
InChIKeyZCEVFXIIPCVQLW-OVVQPSECSA-N
MW521.49 g/mol
LogP4.62
Rot. Bonds7

About methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate

methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate (PubChem CID 19159265) has the molecular formula C25H23N5O8 and a molecular weight of 521.49 g/mol. Its IUPAC name is methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
PubChem CID19159265
Molecular FormulaC25H23N5O8
Molecular Weight521.49 g/mol
Exact Mass521.15
IUPAC Namemethyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2
InChIInChI=1S/C25H23N5O8/c1-14-22-18(27-26-17-12-11-15(29(33)34)13-20(17)30(35)36)8-6-10-21(22)38-23(14)24(31)28(2)19-9-5-4-7-16(19)25(32)37-3/h4-5,7,9,11-13,26H,6,8,10H2,1-3H3/b27-18+
InChIKeyZCEVFXIIPCVQLW-OVVQPSECSA-N
XLogP4.62
TPSA170.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
CID 19159362
(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)-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-(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)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159299
(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159383
methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159937
methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19155907
ethyl 3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 5112603
propan-2-yl (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate (CID 19159265) is methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2.
What is the InChIKey of methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
The InChIKey is ZCEVFXIIPCVQLW-OVVQPSECSA-N. The full InChI is InChI=1S/C25H23N5O8/c1-14-22-18(27-26-17-12-11-15(29(33)34)13-20(17)30(35)36)8-6-10-21(22)38-23(14)24(31)28(2)19-9-5-4-7-16(19)25(32)37-3/h4-5,7,9,11-13,26H,6,8,10H2,1-3H3/b27-18+.
What are the key properties of methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate has a molecular weight of 521.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 19159265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).