(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide

C19H19F3N2O3 — CID 6222119

IUPAC(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C19H19F3N2O3/c1-10-15-13(24-26)8-18(2,3)9-14(15)27-16(10)17(25)23-12-6-4-5-11(7-12)19(20,21)22/h4-7,26H,8-9H2,1-3H3,(H,23,25)/b24-13+
InChIKeyYYKHDPRJTTZFJF-ZMOGYAJESA-N
MW380.37 g/mol
LogP5.01
Rot. Bonds2

About (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide

(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 6222119) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID6222119
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C19H19F3N2O3/c1-10-15-13(24-26)8-18(2,3)9-14(15)27-16(10)17(25)23-12-6-4-5-11(7-12)19(20,21)22/h4-7,26H,8-9H2,1-3H3,(H,23,25)/b24-13+
InChIKeyYYKHDPRJTTZFJF-ZMOGYAJESA-N
XLogP5.01
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835633
ethyl 4-[[(4Z)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carbonyl]amino]benzoate
CID 18835126
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162364
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
(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
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55773859
(4E)-N-(5-chloro-2-pyridinyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6227558
(4E)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156489
4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
CID 936952
(4Z)-4-hydroxyimino-3,6,6-trimethyl-N'-(2-phenylacetyl)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835167
3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832196

Frequently Asked Questions

What is the IUPAC name of (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (CID 6222119) is (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)oc2c1/C(=N/O)CC(C)(C)C2.
What is the InChIKey of (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is YYKHDPRJTTZFJF-ZMOGYAJESA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-10-15-13(24-26)8-18(2,3)9-14(15)27-16(10)17(25)23-12-6-4-5-11(7-12)19(20,21)22/h4-7,26H,8-9H2,1-3H3,(H,23,25)/b24-13+.
What are the key properties of (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 6222119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).