methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

C26H25N3O5 — CID 19159998

IUPACmethyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1ccccc1)CCC2
InChIInChI=1S/C26H25N3O5/c1-16-23-20(28-29-22(30)15-17-9-4-3-5-10-17)13-8-14-21(23)34-24(16)25(31)27-19-12-7-6-11-18(19)26(32)33-2/h3-7,9-12H,8,13-15H2,1-2H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyIKYWKJYXSRBACY-VFCFBJKWSA-N
MW459.50 g/mol
LogP4.03
Rot. Bonds6

About methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19159998) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19159998
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namemethyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1ccccc1)CCC2
InChIInChI=1S/C26H25N3O5/c1-16-23-20(28-29-22(30)15-17-9-4-3-5-10-17)13-8-14-21(23)34-24(16)25(31)27-19-12-7-6-11-18(19)26(32)33-2/h3-7,9-12H,8,13-15H2,1-2H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyIKYWKJYXSRBACY-VFCFBJKWSA-N
XLogP4.03
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
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

methyl 2-[[(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158824
methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159937
(4E)-N-(3-methoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159959
(4E)-3-methyl-N-(6-methyl-2-pyridinyl)-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160068
ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157376
(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160053
ethyl 2-[[(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156368
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158720
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159982
ethyl N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162728
(3,5-dimethylphenyl) (4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159947
(4E)-N-(2-fluorophenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19159998) is methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1ccccc1)CCC2.
What is the InChIKey of methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is IKYWKJYXSRBACY-VFCFBJKWSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-23-20(28-29-22(30)15-17-9-4-3-5-10-17)13-8-14-21(23)34-24(16)25(31)27-19-12-7-6-11-18(19)26(32)33-2/h3-7,9-12H,8,13-15H2,1-2H3,(H,27,31)(H,29,30)/b28-20+.
What are the key properties of methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 459.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19159998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).