(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid

C19H19FN2O4 — CID 18833585

IUPAC(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1/C(=N/NC(=O)c1ccccc1F)CC(C)(C)C2
InChIInChI=1S/C19H19FN2O4/c1-10-15-13(21-22-17(23)11-6-4-5-7-12(11)20)8-19(2,3)9-14(15)26-16(10)18(24)25/h4-7H,8-9H2,1-3H3,(H,22,23)(H,24,25)/b21-13+
InChIKeyOZRCTOCTGXSJLB-FYJGNVAPSA-N
MW358.37 g/mol
LogP3.53
Rot. Bonds3

About (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid

(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 18833585) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID18833585
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c1/C(=N/NC(=O)c1ccccc1F)CC(C)(C)C2
InChIInChI=1S/C19H19FN2O4/c1-10-15-13(21-22-17(23)11-6-4-5-7-12(11)20)8-19(2,3)9-14(15)26-16(10)18(24)25/h4-7H,8-9H2,1-3H3,(H,22,23)(H,24,25)/b21-13+
InChIKeyOZRCTOCTGXSJLB-FYJGNVAPSA-N
XLogP3.53
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.53
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'}

Analyze (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid with MolForge

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Related Compounds

4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid
CID 936952
phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835849
2-fluoro-N-[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino]benzamide
CID 18833557
[(Z)-[3,6,6-trimethyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835820
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(4Z)-N-(2-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835795
N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-fluorobenzamide
CID 19156647
[(Z)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-ylidene]amino]urea
CID 18835817
(4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-N-naphthalen-1-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835777
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid (CID 18833585) is (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c1/C(=N/NC(=O)c1ccccc1F)CC(C)(C)C2.
What is the InChIKey of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is OZRCTOCTGXSJLB-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-10-15-13(21-22-17(23)11-6-4-5-7-12(11)20)8-19(2,3)9-14(15)26-16(10)18(24)25/h4-7H,8-9H2,1-3H3,(H,22,23)(H,24,25)/b21-13+.
What are the key properties of (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid?
(4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 358.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-fluorobenzoyl)hydrazinylidene]-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 18833585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).