methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

C25H22F3N3O4 — CID 19161705

IUPACmethyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2cccc(C(F)(F)F)c2)CCC3)cc1
InChIInChI=1S/C25H22F3N3O4/c1-14-21-19(31-30-18-6-3-5-16(13-18)25(26,27)28)7-4-8-20(21)35-22(14)23(32)29-17-11-9-15(10-12-17)24(33)34-2/h3,5-6,9-13,30H,4,7-8H2,1-2H3,(H,29,32)/b31-19+
InChIKeyDROHJTQGPVIFAE-ZCTHSVRISA-N
MW485.46 g/mol
LogP5.80
Rot. Bonds5

About methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19161705) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19161705
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Namemethyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2cccc(C(F)(F)F)c2)CCC3)cc1
InChIInChI=1S/C25H22F3N3O4/c1-14-21-19(31-30-18-6-3-5-16(13-18)25(26,27)28)7-4-8-20(21)35-22(14)23(32)29-17-11-9-15(10-12-17)24(33)34-2/h3,5-6,9-13,30H,4,7-8H2,1-2H3,(H,29,32)/b31-19+
InChIKeyDROHJTQGPVIFAE-ZCTHSVRISA-N
XLogP5.80
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.80
H-Bond Donors ≤ 52
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'}

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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)-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-quinolin-8-yl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161752
(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)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156489
(4E)-3-methyl-N-(2-thiophen-2-ylethyl)-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161763
(4E)-4-(diaminomethylidenehydrazinylidene)-3-methyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162364
methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159689
(4E)-N-(4-ethoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161871
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19161745
methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19162878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19161705) is methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/Nc2cccc(C(F)(F)F)c2)CCC3)cc1.
What is the InChIKey of methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is DROHJTQGPVIFAE-ZCTHSVRISA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-14-21-19(31-30-18-6-3-5-16(13-18)25(26,27)28)7-4-8-20(21)35-22(14)23(32)29-17-11-9-15(10-12-17)24(33)34-2/h3,5-6,9-13,30H,4,7-8H2,1-2H3,(H,29,32)/b31-19+.
What are the key properties of methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 485.46 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4E)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19161705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).