3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C25H25FN2O3 — CID 72792489

IUPAC3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C25H25FN2O3/c1-27(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-31-25)18-4-11-23(12-5-18)28(29)30/h4-13,16H,3,14-15,17H2,1-2H3
InChIKeyCSHKTDATABJRSU-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.52
Rot. Bonds7

About 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 72792489) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID72792489
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C25H25FN2O3/c1-27(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-31-25)18-4-11-23(12-5-18)28(29)30/h4-13,16H,3,14-15,17H2,1-2H3
InChIKeyCSHKTDATABJRSU-UHFFFAOYSA-N
XLogP5.52
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 72792489) is 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is CSHKTDATABJRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-27(2)15-3-14-25(21-7-9-22(26)10-8-21)24-13-6-19(16-20(24)17-31-25)18-4-11-23(12-5-18)28(29)30/h4-13,16H,3,14-15,17H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 420.48 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-(4-nitrophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 72792489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).