3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran

C19H18FNO — CID 20736585

IUPAC3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCC)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO/c1-3-4-11-19(15-5-7-16(20)8-6-15)18-10-9-17(21-2)12-14(18)13-22-19/h5-10,12H,3-4,11,13H2,1H3
InChIKeyBVBUAGZSSZRBQX-UHFFFAOYSA-N
MW295.36 g/mol
LogP5.34
Rot. Bonds4

About 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran

3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran (PubChem CID 20736585) has the molecular formula C19H18FNO and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran.

Molecular Properties

Compound Name3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran
PubChem CID20736585
Molecular FormulaC19H18FNO
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran
SMILES[C-]#[N+]c1ccc2c(c1)COC2(CCCC)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO/c1-3-4-11-19(15-5-7-16(20)8-6-15)18-10-9-17(21-2)12-14(18)13-22-19/h5-10,12H,3-4,11,13H2,1H3
InChIKeyBVBUAGZSSZRBQX-UHFFFAOYSA-N
XLogP5.34
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
The IUPAC name of 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran (CID 20736585) is 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran.
What is the SMILES notation for 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
The canonical SMILES for 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran is [C-]#[N+]c1ccc2c(c1)COC2(CCCC)c1ccc(F)cc1.
What is the InChIKey of 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
The InChIKey is BVBUAGZSSZRBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO/c1-3-4-11-19(15-5-7-16(20)8-6-15)18-10-9-17(21-2)12-14(18)13-22-19/h5-10,12H,3-4,11,13H2,1H3.
What are the key properties of 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran?
3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran has a molecular weight of 295.36 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-(4-fluorophenyl)-6-isocyano-1H-2-benzofuran is sourced from PubChem (CID 20736585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).