(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C26H27N3O4 — CID 19160135

IUPAC(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccccc2)CCC3)cc1C
InChIInChI=1S/C26H27N3O4/c1-16-12-13-19(14-17(16)2)27-26(31)25-18(3)24-21(10-7-11-22(24)33-25)28-29-23(30)15-32-20-8-5-4-6-9-20/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,31)(H,29,30)/b28-21+
InChIKeyRODVTHHFJZGOPP-SGWCAAJKSA-N
MW445.52 g/mol
LogP4.69
Rot. Bonds6

About (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160135) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160135
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccccc2)CCC3)cc1C
InChIInChI=1S/C26H27N3O4/c1-16-12-13-19(14-17(16)2)27-26(31)25-18(3)24-21(10-7-11-22(24)33-25)28-29-23(30)15-32-20-8-5-4-6-9-20/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,31)(H,29,30)/b28-21+
InChIKeyRODVTHHFJZGOPP-SGWCAAJKSA-N
XLogP4.69
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4E)-3-methyl-N-(3-methylphenyl)-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160181
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160231
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenoxyacetamide
CID 19160195
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(3,4-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156945
(4E)-N,N,3-trimethyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160148
(4E)-N-(3-methoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159959
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161311
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-quinolin-5-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160241
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161950
(4E)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-N-(pyridin-3-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160123
2-hydroxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19163233
2-methoxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157358

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160135) is (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccccc2)CCC3)cc1C.
What is the InChIKey of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is RODVTHHFJZGOPP-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-16-12-13-19(14-17(16)2)27-26(31)25-18(3)24-21(10-7-11-22(24)33-25)28-29-23(30)15-32-20-8-5-4-6-9-20/h4-6,8-9,12-14H,7,10-11,15H2,1-3H3,(H,27,31)(H,29,30)/b28-21+.
What are the key properties of (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(3,4-dimethylphenyl)-3-methyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).