(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C24H21BrF3N3O2 — CID 19161741

IUPAC(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2cccc(C(F)(F)F)c2)CCC3)c(Br)c1
InChIInChI=1S/C24H21BrF3N3O2/c1-13-9-10-18(17(25)11-13)29-23(32)22-14(2)21-19(7-4-8-20(21)33-22)31-30-16-6-3-5-15(12-16)24(26,27)28/h3,5-6,9-12,30H,4,7-8H2,1-2H3,(H,29,32)/b31-19+
InChIKeyRJRHQWVNIRQPPZ-ZCTHSVRISA-N
MW520.35 g/mol
LogP7.08
Rot. Bonds4

About (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161741) has the molecular formula C24H21BrF3N3O2 and a molecular weight of 520.35 g/mol. Its IUPAC name is (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161741
Molecular FormulaC24H21BrF3N3O2
Molecular Weight520.35 g/mol
Exact Mass519.08
IUPAC Name(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2cccc(C(F)(F)F)c2)CCC3)c(Br)c1
InChIInChI=1S/C24H21BrF3N3O2/c1-13-9-10-18(17(25)11-13)29-23(32)22-14(2)21-19(7-4-8-20(21)33-22)31-30-16-6-3-5-15(12-16)24(26,27)28/h3,5-6,9-12,30H,4,7-8H2,1-2H3,(H,29,32)/b31-19+
InChIKeyRJRHQWVNIRQPPZ-ZCTHSVRISA-N
XLogP7.08
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 57.08
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'}

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Related Compounds

(4E)-3-methyl-N-naphthalen-1-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161674
(4E)-3-methyl-N-quinolin-8-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161752
methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19161705
(4E)-3-methyl-N-(4-methylpiperazin-1-yl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161607
(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)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157879
(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161763
(4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161913
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160733
(4E)-N-(2-bromo-4-methylphenyl)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163082
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162364
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161741) is (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2cccc(C(F)(F)F)c2)CCC3)c(Br)c1.
What is the InChIKey of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is RJRHQWVNIRQPPZ-ZCTHSVRISA-N. The full InChI is InChI=1S/C24H21BrF3N3O2/c1-13-9-10-18(17(25)11-13)29-23(32)22-14(2)21-19(7-4-8-20(21)33-22)31-30-16-6-3-5-15(12-16)24(26,27)28/h3,5-6,9-12,30H,4,7-8H2,1-2H3,(H,29,32)/b31-19+.
What are the key properties of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 520.35 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).