(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H20F7N3O3 — CID 19160994

IUPAC(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C22H20F7N3O3/c1-12-16-14(31-32-19(34)20(23,24)21(25,26)22(27,28)29)8-5-9-15(16)35-17(12)18(33)30-11-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,30,33)(H,32,34)/b31-14+
InChIKeyJGNAFVLDWPIACF-XAZZYMPDSA-N
MW507.41 g/mol
LogP4.55
Rot. Bonds7

About (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160994) has the molecular formula C22H20F7N3O3 and a molecular weight of 507.41 g/mol. Its IUPAC name is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160994
Molecular FormulaC22H20F7N3O3
Molecular Weight507.41 g/mol
Exact Mass507.14
IUPAC Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCCc2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C22H20F7N3O3/c1-12-16-14(31-32-19(34)20(23,24)21(25,26)22(27,28)29)8-5-9-15(16)35-17(12)18(33)30-11-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,30,33)(H,32,34)/b31-14+
InChIKeyJGNAFVLDWPIACF-XAZZYMPDSA-N
XLogP4.55
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161091
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161001
ethyl N-[(E)-[3-methyl-2-(2-phenylethylcarbamoyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]carbamate
CID 19162671
phenyl (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19161064
(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157300
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161023
(4E)-4-(benzoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155213
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160755
(4E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162467
(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162442
(4E)-N-(furan-2-ylmethyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159997

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160994) is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCCc2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.
What is the InChIKey of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is JGNAFVLDWPIACF-XAZZYMPDSA-N. The full InChI is InChI=1S/C22H20F7N3O3/c1-12-16-14(31-32-19(34)20(23,24)21(25,26)22(27,28)29)8-5-9-15(16)35-17(12)18(33)30-11-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,30,33)(H,32,34)/b31-14+.
What are the key properties of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 507.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-phenylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).