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

C25H24F3N3O2 — CID 18835245

IUPAC(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2C(F)(F)F)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C25H24F3N3O2/c1-15-21-19(31-30-16-9-5-4-6-10-16)13-24(2,3)14-20(21)33-22(15)23(32)29-18-12-8-7-11-17(18)25(26,27)28/h4-12,30H,13-14H2,1-3H3,(H,29,32)/b31-19-
InChIKeyFXNOQBFEDPSHAN-DXJNIWACSA-N
MW455.48 g/mol
LogP6.65
Rot. Bonds4

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

(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 18835245) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID18835245
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2C(F)(F)F)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2
InChIInChI=1S/C25H24F3N3O2/c1-15-21-19(31-30-16-9-5-4-6-10-16)13-24(2,3)14-20(21)33-22(15)23(32)29-18-12-8-7-11-17(18)25(26,27)28/h4-12,30H,13-14H2,1-3H3,(H,29,32)/b31-19-
InChIKeyFXNOQBFEDPSHAN-DXJNIWACSA-N
XLogP6.65
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.65
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

(4Z)-N-(2,4-dimethylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835221
(4Z)-3,6,6-trimethyl-N-(2-nitrophenyl)-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835300
(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835280
(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835326
(4E)-4-hydroxyimino-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 6222119
(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835226
(4Z)-4-(carbamothioylhydrazinylidene)-3,6,6-trimethyl-N-[3-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835633
3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159294
(4E)-N-(2,4-difluorophenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161913
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835343

Frequently Asked Questions

What is the IUPAC name of (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide (CID 18835245) is (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2C(F)(F)F)oc2c1/C(=N\Nc1ccccc1)CC(C)(C)C2.
What is the InChIKey of (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is FXNOQBFEDPSHAN-DXJNIWACSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-15-21-19(31-30-16-9-5-4-6-10-16)13-24(2,3)14-20(21)33-22(15)23(32)29-18-12-8-7-11-17(18)25(26,27)28/h4-12,30H,13-14H2,1-3H3,(H,29,32)/b31-19-.
What are the key properties of (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide?
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18835245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).