(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C25H21N3O5 — CID 19158881

IUPAC(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3ccco3)CCC4)c2n1
InChIInChI=1S/C25H21N3O5/c1-14-11-12-16-6-3-9-19(22(16)26-14)33-25(30)23-15(2)21-17(7-4-8-18(21)32-23)27-28-24(29)20-10-5-13-31-20/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,28,29)/b27-17+
InChIKeyBMUDMGQNJZWRAC-WPWMEQJKSA-N
MW443.46 g/mol
LogP4.73
Rot. Bonds4

About (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19158881) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19158881
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3ccco3)CCC4)c2n1
InChIInChI=1S/C25H21N3O5/c1-14-11-12-16-6-3-9-19(22(16)26-14)33-25(30)23-15(2)21-17(7-4-8-18(21)32-23)27-28-24(29)20-10-5-13-31-20/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,28,29)/b27-17+
InChIKeyBMUDMGQNJZWRAC-WPWMEQJKSA-N
XLogP4.73
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(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
(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157201
(4-ethylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158903
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884
quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156864
(4E)-4-(furan-2-carbonylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158806
(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-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158824
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158835
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158896
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158757

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19158881) is (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N/NC(=O)c3ccco3)CCC4)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is BMUDMGQNJZWRAC-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-14-11-12-16-6-3-9-19(22(16)26-14)33-25(30)23-15(2)21-17(7-4-8-18(21)32-23)27-28-24(29)20-10-5-13-31-20/h3,5-6,9-13H,4,7-8H2,1-2H3,(H,28,29)/b27-17+.
What are the key properties of (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 443.46 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19158881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).