1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile

C25H22FNO2 — CID 11303757

IUPAC1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CCCOCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO2/c26-23-10-8-22(9-11-23)25(13-4-14-28-17-19-5-2-1-3-6-19)24-12-7-20(16-27)15-21(24)18-29-25/h1-3,5-12,15H,4,13-14,17-18H2
InChIKeyLABJHTOTYYHHBQ-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.47
Rot. Bonds7

About 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile

1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile (PubChem CID 11303757) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile
PubChem CID11303757
Molecular FormulaC25H22FNO2
Molecular Weight387.45 g/mol
Exact Mass387.16
IUPAC Name1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)COC2(CCCOCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C25H22FNO2/c26-23-10-8-22(9-11-23)25(13-4-14-28-17-19-5-2-1-3-6-19)24-12-7-20(16-27)15-21(24)18-29-25/h1-3,5-12,15H,4,13-14,17-18H2
InChIKeyLABJHTOTYYHHBQ-UHFFFAOYSA-N
XLogP5.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile (CID 11303757) is 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)COC2(CCCOCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile?
The InChIKey is LABJHTOTYYHHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO2/c26-23-10-8-22(9-11-23)25(13-4-14-28-17-19-5-2-1-3-6-19)24-12-7-20(16-27)15-21(24)18-29-25/h1-3,5-12,15H,4,13-14,17-18H2.
What are the key properties of 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile?
1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile has a molecular weight of 387.45 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-(3-phenylmethoxypropyl)-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 11303757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).