(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C26H19BrF3N3O3 — CID 19161745

IUPAC(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)c3cccnc23)oc2c1/C(=N/Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C26H19BrF3N3O3/c1-14-22-19(33-32-16-6-2-5-15(13-16)26(28,29)30)8-3-9-20(22)35-24(14)25(34)36-21-11-10-18(27)17-7-4-12-31-23(17)21/h2,4-7,10-13,32H,3,8-9H2,1H3/b33-19+
InChIKeyNRQAPVRVLCHUMD-HNSNBQBZSA-N
MW558.35 g/mol
LogP7.29
Rot. Bonds4

About (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19161745) has the molecular formula C26H19BrF3N3O3 and a molecular weight of 558.35 g/mol. Its IUPAC name is (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19161745
Molecular FormulaC26H19BrF3N3O3
Molecular Weight558.35 g/mol
Exact Mass557.06
IUPAC Name(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(Br)c3cccnc23)oc2c1/C(=N/Nc1cccc(C(F)(F)F)c1)CCC2
InChIInChI=1S/C26H19BrF3N3O3/c1-14-22-19(33-32-16-6-2-5-15(13-16)26(28,29)30)8-3-9-20(22)35-24(14)25(34)36-21-11-10-18(27)17-7-4-12-31-23(17)21/h2,4-7,10-13,32H,3,8-9H2,1H3/b33-19+
InChIKeyNRQAPVRVLCHUMD-HNSNBQBZSA-N
XLogP7.29
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.35
LogP ≤ 57.29
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4E)-3-methyl-N-quinolin-8-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161752
(5-bromoquinolin-8-yl) (4E)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158219
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162918
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161741
(4E)-3-methyl-N-naphthalen-1-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161674
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)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161763
quinolin-8-yl (4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156864
(4E)-3-methyl-4-(phenylhydrazinylidene)-N-quinolin-8-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161919
(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)-3-methyl-4-(phenylhydrazinylidene)-N-pyridin-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161910

Frequently Asked Questions

What is the IUPAC name of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19161745) is (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(Br)c3cccnc23)oc2c1/C(=N/Nc1cccc(C(F)(F)F)c1)CCC2.
What is the InChIKey of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is NRQAPVRVLCHUMD-HNSNBQBZSA-N. The full InChI is InChI=1S/C26H19BrF3N3O3/c1-14-22-19(33-32-16-6-2-5-15(13-16)26(28,29)30)8-3-9-20(22)35-24(14)25(34)36-21-11-10-18(27)17-7-4-12-31-23(17)21/h2,4-7,10-13,32H,3,8-9H2,1H3/b33-19+.
What are the key properties of (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 558.35 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19161745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).