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

C21H18F7N3O3 — CID 19161001

IUPAC(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C21H18F7N3O3/c1-11-15-13(29-30-18(33)19(22,23)20(24,25)21(26,27)28)9-6-10-14(15)34-16(11)17(32)31(2)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,30,33)/b29-13+
InChIKeyYXIXZDIBXHKPQG-VFLNYLIXSA-N
MW493.38 g/mol
LogP4.85
Rot. Bonds5

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

(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161001) has the molecular formula C21H18F7N3O3 and a molecular weight of 493.38 g/mol. Its IUPAC name is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161001
Molecular FormulaC21H18F7N3O3
Molecular Weight493.38 g/mol
Exact Mass493.12
IUPAC Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C21H18F7N3O3/c1-11-15-13(29-30-18(33)19(22,23)20(24,25)21(26,27)28)9-6-10-14(15)34-16(11)17(32)31(2)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,30,33)/b29-13+
InChIKeyYXIXZDIBXHKPQG-VFLNYLIXSA-N
XLogP4.85
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
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

2,2,3,3,4,4,4-heptafluoro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]butanamide
CID 19161009
(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
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-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161091
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19161014
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-naphthalen-1-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161002
(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-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157643
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
(4E)-N,N,3-trimethyl-4-[(2-phenoxyacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160148
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156958
methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159937

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (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) is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)c2ccccc2)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)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is YXIXZDIBXHKPQG-VFLNYLIXSA-N. The full InChI is InChI=1S/C21H18F7N3O3/c1-11-15-13(29-30-18(33)19(22,23)20(24,25)21(26,27)28)9-6-10-14(15)34-16(11)17(32)31(2)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,30,33)/b29-13+.
What are the key properties of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 493.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 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)-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).