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

C24H27N3O6 — CID 19163108

IUPACmethyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccccc2O)CCC3)CC1
InChIInChI=1S/C24H27N3O6/c1-14-20-17(25-26-22(29)16-6-3-4-8-18(16)28)7-5-9-19(20)33-21(14)23(30)27-12-10-15(11-13-27)24(31)32-2/h3-4,6,8,15,28H,5,7,9-13H2,1-2H3,(H,26,29)/b25-17+
InChIKeyRDXMXWSNAFYSPH-KOEQRZSOSA-N
MW453.50 g/mol
LogP2.79
Rot. Bonds4

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

methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (PubChem CID 19163108) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
PubChem CID19163108
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namemethyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccccc2O)CCC3)CC1
InChIInChI=1S/C24H27N3O6/c1-14-20-17(25-26-22(29)16-6-3-4-8-18(16)28)7-5-9-19(20)33-21(14)23(30)27-12-10-15(11-13-27)24(31)32-2/h3-4,6,8,15,28H,5,7,9-13H2,1-2H3,(H,26,29)/b25-17+
InChIKeyRDXMXWSNAFYSPH-KOEQRZSOSA-N
XLogP2.79
TPSA121.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
N-[(E)-[2-(4-ethylpiperazine-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163177
methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19162436
methyl 1-[(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19160927
methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19160759
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
2-methyl-N-[(E)-[3-methyl-2-(4-methylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155621
2-methoxy-N-[(E)-[3-methyl-2-(4-phenylpiperazine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157257
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159982
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
2-hydroxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19163233
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (CID 19163108) is methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccccc2O)CCC3)CC1.
What is the InChIKey of methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is RDXMXWSNAFYSPH-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14-20-17(25-26-22(29)16-6-3-4-8-18(16)28)7-5-9-19(20)33-21(14)23(30)27-12-10-15(11-13-27)24(31)32-2/h3-4,6,8,15,28H,5,7,9-13H2,1-2H3,(H,26,29)/b25-17+.
What are the key properties of methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 19163108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).