(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C24H23N3O4 — CID 19158567

IUPAC(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccnc2)CCC3)cc1
InChIInChI=1S/C24H23N3O4/c1-3-16-9-11-18(12-10-16)30-24(29)22-15(2)21-19(7-4-8-20(21)31-22)26-27-23(28)17-6-5-13-25-14-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,28)/b26-19+
InChIKeyJNMKXGNPLCADTL-LGUFXXKBSA-N
MW417.47 g/mol
LogP4.24
Rot. Bonds5

About (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19158567) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19158567
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccnc2)CCC3)cc1
InChIInChI=1S/C24H23N3O4/c1-3-16-9-11-18(12-10-16)30-24(29)22-15(2)21-19(7-4-8-20(21)31-22)26-27-23(28)17-6-5-13-25-14-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,28)/b26-19+
InChIKeyJNMKXGNPLCADTL-LGUFXXKBSA-N
XLogP4.24
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.24
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

N-[(E)-[2-[(4-ethylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158451
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158516
(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156215
(4-ethylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158903
phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160896
(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930
N-[(E)-[3-methyl-2-(phenylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158498
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
N-[(E)-[3-methyl-2-[(4-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158507
N-[(E)-[2-[(4-fluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19158511
(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156364
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19158567) is (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is CCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccnc2)CCC3)cc1.
What is the InChIKey of (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is JNMKXGNPLCADTL-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-3-16-9-11-18(12-10-16)30-24(29)22-15(2)21-19(7-4-8-20(21)31-22)26-27-23(28)17-6-5-13-25-14-17/h5-6,9-14H,3-4,7-8H2,1-2H3,(H,27,28)/b26-19+.
What are the key properties of (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19158567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).