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

C27H27N3O5 — CID 19159937

IUPACmethyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1ccccc1)CCC2
InChIInChI=1S/C27H27N3O5/c1-17-24-20(28-29-23(31)16-18-10-5-4-6-11-18)13-9-15-22(24)35-25(17)26(32)30(2)21-14-8-7-12-19(21)27(33)34-3/h4-8,10-12,14H,9,13,15-16H2,1-3H3,(H,29,31)/b28-20+
InChIKeyGBXMULBXIBIDJX-VFCFBJKWSA-N
MW473.53 g/mol
LogP4.05
Rot. Bonds6

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

methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19159937) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19159937
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namemethyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1ccccc1)CCC2
InChIInChI=1S/C27H27N3O5/c1-17-24-20(28-29-23(31)16-18-10-5-4-6-11-18)13-9-15-22(24)35-25(17)26(32)30(2)21-14-8-7-12-19(21)27(33)34-3/h4-8,10-12,14H,9,13,15-16H2,1-3H3,(H,29,31)/b28-20+
InChIKeyGBXMULBXIBIDJX-VFCFBJKWSA-N
XLogP4.05
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.05
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

methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19155907
N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159982
(3,5-dimethylphenyl) (4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159947
(4E)-N,N,3-trimethyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160148
methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19159265
N-[(E)-[3-methyl-2-(morpholine-4-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19159984
N-[(E)-[2-[(furan-2-carbonylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19160042
(4E)-N-(furan-2-ylmethyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159997
(4E)-N-benzyl-4-[(2-bromobenzoyl)hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157028
(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
(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159971

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19159937) is methyl 2-[methyl-[(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-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is COC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(=O)Cc1ccccc1)CCC2.
What is the InChIKey of methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is GBXMULBXIBIDJX-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17-24-20(28-29-23(31)16-18-10-5-4-6-11-18)13-9-15-22(24)35-25(17)26(32)30(2)21-14-8-7-12-19(21)27(33)34-3/h4-8,10-12,14H,9,13,15-16H2,1-3H3,(H,29,31)/b28-20+.
What are the key properties of methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 473.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19159937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).