(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C25H23FN2O4 — CID 19156215

IUPAC(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)cc1
InChIInChI=1S/C25H23FN2O4/c1-3-16-7-13-19(14-8-16)31-25(30)23-15(2)22-20(5-4-6-21(22)32-23)27-28-24(29)17-9-11-18(26)12-10-17/h7-14H,3-6H2,1-2H3,(H,28,29)/b27-20+
InChIKeyLZJWBQZKWICEHP-NHFJDJAPSA-N
MW434.47 g/mol
LogP4.98
Rot. Bonds5

About (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19156215) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19156215
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)cc1
InChIInChI=1S/C25H23FN2O4/c1-3-16-7-13-19(14-8-16)31-25(30)23-15(2)22-20(5-4-6-21(22)32-23)27-28-24(29)17-9-11-18(26)12-10-17/h7-14H,3-6H2,1-2H3,(H,28,29)/b27-20+
InChIKeyLZJWBQZKWICEHP-NHFJDJAPSA-N
XLogP4.98
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158567
(4-ethylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158903
(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156364
propan-2-yl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156218
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159741
(4-chloro-3-methylphenyl) (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156044
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19156215) is (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is CCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)cc1.
What is the InChIKey of (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is LZJWBQZKWICEHP-NHFJDJAPSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-3-16-7-13-19(14-8-16)31-25(30)23-15(2)22-20(5-4-6-21(22)32-23)27-28-24(29)17-9-11-18(26)12-10-17/h7-14H,3-6H2,1-2H3,(H,28,29)/b27-20+.
What are the key properties of (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19156215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).