(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C26H21N5O7 — CID 19159383

IUPAC(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCC4)c2n1
InChIInChI=1S/C26H21N5O7/c1-14-9-10-16-5-3-8-22(24(16)27-14)38-26(32)25-15(2)23-19(6-4-7-21(23)37-25)29-28-18-12-11-17(30(33)34)13-20(18)31(35)36/h3,5,8-13,28H,4,6-7H2,1-2H3/b29-19+
InChIKeyXVEWAXPWPCOQGR-VUTHCHCSSA-N
MW515.48 g/mol
LogP5.63
Rot. Bonds6

About (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19159383) has the molecular formula C26H21N5O7 and a molecular weight of 515.48 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19159383
Molecular FormulaC26H21N5O7
Molecular Weight515.48 g/mol
Exact Mass515.14
IUPAC Name(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCC4)c2n1
InChIInChI=1S/C26H21N5O7/c1-14-9-10-16-5-3-8-22(24(16)27-14)38-26(32)25-15(2)23-19(6-4-7-21(23)37-25)29-28-18-12-11-17(30(33)34)13-20(18)31(35)36/h3,5,8-13,28H,4,6-7H2,1-2H3/b29-19+
InChIKeyXVEWAXPWPCOQGR-VUTHCHCSSA-N
XLogP5.63
TPSA163.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 55.63
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157201
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(2-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159340
(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-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159287
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159350
(2-methylquinolin-8-yl) (4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158713
(2-methylquinolin-8-yl) (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160559
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-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158881
(4E)-N-(2,5-dimethylphenyl)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159299
(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]-3-methyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159294

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19159383) is (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCC4)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is XVEWAXPWPCOQGR-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H21N5O7/c1-14-9-10-16-5-3-8-22(24(16)27-14)38-26(32)25-15(2)23-19(6-4-7-21(23)37-25)29-28-18-12-11-17(30(33)34)13-20(18)31(35)36/h3,5,8-13,28H,4,6-7H2,1-2H3/b29-19+.
What are the key properties of (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 515.48 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19159383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).