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

C25H24N2O4 — CID 19155524

IUPAC(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc(C)c2)CCC3)cc1
InChIInChI=1S/C25H24N2O4/c1-15-10-12-19(13-11-15)30-25(29)23-17(3)22-20(8-5-9-21(22)31-23)26-27-24(28)18-7-4-6-16(2)14-18/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,27,28)/b26-20+
InChIKeyAZNPYWKBPUZDDZ-LHLOQNFPSA-N
MW416.48 g/mol
LogP4.89
Rot. Bonds4

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

(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19155524) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19155524
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc(C)c2)CCC3)cc1
InChIInChI=1S/C25H24N2O4/c1-15-10-12-19(13-11-15)30-25(29)23-17(3)22-20(8-5-9-21(22)31-23)26-27-24(28)18-7-4-6-16(2)14-18/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,27,28)/b26-20+
InChIKeyAZNPYWKBPUZDDZ-LHLOQNFPSA-N
XLogP4.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.89
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

(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156364
(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155441
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4-chloro-3-methylphenyl) (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157556
phenyl (4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157202
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
N-[(E)-[2-(anilinocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-methylbenzamide
CID 19155458
(4-ethylphenyl) (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158567
(4-fluorophenyl) (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163273
(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156215
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158516

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19155524) is (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc(C)c2)CCC3)cc1.
What is the InChIKey of (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is AZNPYWKBPUZDDZ-LHLOQNFPSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-10-12-19(13-11-15)30-25(29)23-17(3)22-20(8-5-9-21(22)31-23)26-27-24(28)18-7-4-6-16(2)14-18/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,27,28)/b26-20+.
What are the key properties of (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19155524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).