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

C26H20ClN3O4 — CID 19156864

IUPACquinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2cccc3cccnc23)oc2c1/C(=N/NC(=O)c1ccccc1Cl)CCC2
InChIInChI=1S/C26H20ClN3O4/c1-15-22-19(29-30-25(31)17-9-2-3-10-18(17)27)11-5-12-20(22)33-24(15)26(32)34-21-13-4-7-16-8-6-14-28-23(16)21/h2-4,6-10,13-14H,5,11-12H2,1H3,(H,30,31)/b29-19+
InChIKeyPIZANBATWVDQLM-VUTHCHCSSA-N
MW473.92 g/mol
LogP5.48
Rot. Bonds4

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

quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19156864) has the molecular formula C26H20ClN3O4 and a molecular weight of 473.92 g/mol. Its IUPAC name is quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namequinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19156864
Molecular FormulaC26H20ClN3O4
Molecular Weight473.92 g/mol
Exact Mass473.11
IUPAC Namequinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2cccc3cccnc23)oc2c1/C(=N/NC(=O)c1ccccc1Cl)CCC2
InChIInChI=1S/C26H20ClN3O4/c1-15-22-19(29-30-25(31)17-9-2-3-10-18(17)27)11-5-12-20(22)33-24(15)26(32)34-21-13-4-7-16-8-6-14-28-23(16)21/h2-4,6-10,13-14H,5,11-12H2,1H3,(H,30,31)/b29-19+
InChIKeyPIZANBATWVDQLM-VUTHCHCSSA-N
XLogP5.48
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.92
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(2,4-dichlorophenyl) (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156701
(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158881
(2-methylquinolin-8-yl) (4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160559
(5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158219
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162918
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-pyridinyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156814
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
N-[(E)-[2-[(tert-butylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-chlorobenzamide
CID 19156891
naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163147
(2-methylquinolin-8-yl) (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157201

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19156864) is quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2cccc3cccnc23)oc2c1/C(=N/NC(=O)c1ccccc1Cl)CCC2.
What is the InChIKey of quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is PIZANBATWVDQLM-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H20ClN3O4/c1-15-22-19(29-30-25(31)17-9-2-3-10-18(17)27)11-5-12-20(22)33-24(15)26(32)34-21-13-4-7-16-8-6-14-28-23(16)21/h2-4,6-10,13-14H,5,11-12H2,1H3,(H,30,31)/b29-19+.
What are the key properties of quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 473.92 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19156864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).