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

C25H26N2O5S — CID 19159741

IUPAC(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C25H26N2O5S/c1-4-18-10-12-19(13-11-18)31-25(28)24-17(3)23-21(6-5-7-22(23)32-24)26-27-33(29,30)20-14-8-16(2)9-15-20/h8-15,27H,4-7H2,1-3H3/b26-21+
InChIKeyZDDABGFVJFORGY-YYADALCUSA-N
MW466.56 g/mol
LogP4.70
Rot. Bonds6

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

(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19159741) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19159741
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC3)cc1
InChIInChI=1S/C25H26N2O5S/c1-4-18-10-12-19(13-11-18)31-25(28)24-17(3)23-21(6-5-7-22(23)32-24)26-27-33(29,30)20-14-8-16(2)9-15-20/h8-15,27H,4-7H2,1-3H3/b26-21+
InChIKeyZDDABGFVJFORGY-YYADALCUSA-N
XLogP4.70
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.70
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

(4E)-N,N,3-trimethyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159644
(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
(4E)-N-(2-ethylphenyl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159624
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159582
methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159689
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884
(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158567
(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156364
4-methyl-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzenesulfonamide
CID 19159588
(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19159741) is (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is CCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NS(=O)(=O)c2ccc(C)cc2)CCC3)cc1.
What is the InChIKey of (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is ZDDABGFVJFORGY-YYADALCUSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-4-18-10-12-19(13-11-18)31-25(28)24-17(3)23-21(6-5-7-22(23)32-24)26-27-33(29,30)20-14-8-16(2)9-15-20/h8-15,27H,4-7H2,1-3H3/b26-21+.
What are the key properties of (4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(4-ethylphenyl) (4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.70, 6 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-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19159741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).