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

C27H28FNO — CID 46914191

IUPAC3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C27H28FNO/c1-29(2)19-7-18-27(23-14-16-24(28)17-15-23)26-11-6-10-22(25(26)20-30-27)13-12-21-8-4-3-5-9-21/h3-6,8-17H,7,18-20H2,1-2H3/b13-12+
InChIKeyFRYNIFVMXQRIQJ-OUKQBFOZSA-N
MW401.53 g/mol
LogP6.11
Rot. Bonds7

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

3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46914191) has the molecular formula C27H28FNO and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID46914191
Molecular FormulaC27H28FNO
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2c(/C=C/c3ccccc3)cccc21
InChIInChI=1S/C27H28FNO/c1-29(2)19-7-18-27(23-14-16-24(28)17-15-23)26-11-6-10-22(25(26)20-30-27)13-12-21-8-4-3-5-9-21/h3-6,8-17H,7,18-20H2,1-2H3/b13-12+
InChIKeyFRYNIFVMXQRIQJ-OUKQBFOZSA-N
XLogP6.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 46914191) is 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2c(/C=C/c3ccccc3)cccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is FRYNIFVMXQRIQJ-OUKQBFOZSA-N. The full InChI is InChI=1S/C27H28FNO/c1-29(2)19-7-18-27(23-14-16-24(28)17-15-23)26-11-6-10-22(25(26)20-30-27)13-12-21-8-4-3-5-9-21/h3-6,8-17H,7,18-20H2,1-2H3/b13-12+.
What are the key properties of 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 401.53 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-4-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46914191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).