(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one

C15H10FNO2 — CID 18444356

IUPAC(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one
SMILESNc1cc(/C=C2/OC(=O)c3ccccc32)ccc1F
InChIInChI=1S/C15H10FNO2/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(18)19-14/h1-8H,17H2/b14-8+
InChIKeyNVTRTGZWTLPNCD-RIYZIHGNSA-N
MW255.25 g/mol
LogP3.08
Rot. Bonds1

About (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one

(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one (PubChem CID 18444356) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one
PubChem CID18444356
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one
SMILESNc1cc(/C=C2/OC(=O)c3ccccc32)ccc1F
InChIInChI=1S/C15H10FNO2/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(18)19-14/h1-8H,17H2/b14-8+
InChIKeyNVTRTGZWTLPNCD-RIYZIHGNSA-N
XLogP3.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one (CID 18444356) is (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one is Nc1cc(/C=C2/OC(=O)c3ccccc32)ccc1F.
What is the InChIKey of (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one?
The InChIKey is NVTRTGZWTLPNCD-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H10FNO2/c16-12-6-5-9(7-13(12)17)8-14-10-3-1-2-4-11(10)15(18)19-14/h1-8H,17H2/b14-8+.
What are the key properties of (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one?
(3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one has a molecular weight of 255.25 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-amino-4-fluorophenyl)methylidene]-2-benzofuran-1-one is sourced from PubChem (CID 18444356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).