propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C25H28N2O5 — CID 19163605

IUPACpropan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)OC(C)C)c(C)c43)coc2c1
InChIInChI=1S/C25H28N2O5/c1-13(2)31-25(29)24-16(5)23-18(7-6-8-19(23)32-24)26-27-21(28)11-17-12-30-20-10-14(3)9-15(4)22(17)20/h9-10,12-13H,6-8,11H2,1-5H3,(H,27,28)/b26-18+
InChIKeyIGXXWCKCSVQTFO-NLRVBDNBSA-N
MW436.51 g/mol
LogP4.92
Rot. Bonds5

About propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19163605) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19163605
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namepropan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)OC(C)C)c(C)c43)coc2c1
InChIInChI=1S/C25H28N2O5/c1-13(2)31-25(29)24-16(5)23-18(7-6-8-19(23)32-24)26-27-21(28)11-17-12-30-20-10-14(3)9-15(4)22(17)20/h9-10,12-13H,6-8,11H2,1-5H3,(H,27,28)/b26-18+
InChIKeyIGXXWCKCSVQTFO-NLRVBDNBSA-N
XLogP4.92
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.92
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'}

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Related Compounds

(4E)-N-cyclohexyl-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163501
2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19163526
(4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(2-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163465
propan-2-yl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156218
propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156050
(5-methyl-2-propan-2-ylphenyl) (4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163414
propan-2-yl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157058
(3,5-dimethylphenyl) (4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159947
(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163275
(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163370
(4E)-4-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-N-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163380
propan-2-yl (4E)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159240

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19163605) is propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)OC(C)C)c(C)c43)coc2c1.
What is the InChIKey of propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is IGXXWCKCSVQTFO-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-13(2)31-25(29)24-16(5)23-18(7-6-8-19(23)32-24)26-27-21(28)11-17-12-30-20-10-14(3)9-15(4)22(17)20/h9-10,12-13H,6-8,11H2,1-5H3,(H,27,28)/b26-18+.
What are the key properties of propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4E)-4-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19163605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).