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

C27H28FNO — CID 46914334

IUPAC3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIInChI=1S/C27H28FNO/c1-29(2)18-6-17-27(24-12-14-25(28)15-13-24)26-16-11-22(19-23(26)20-30-27)10-9-21-7-4-3-5-8-21/h3-5,7-16,19H,6,17-18,20H2,1-2H3/b10-9+/t27-/m0/s1
InChIKeyMLWGDFBBAVXEAS-NRXURXQESA-N
MW401.53 g/mol
LogP6.11
Rot. Bonds7

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

3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 46914334) has the molecular formula C27H28FNO and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID46914334
Molecular FormulaC27H28FNO
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21
InChIInChI=1S/C27H28FNO/c1-29(2)18-6-17-27(24-12-14-25(28)15-13-24)26-16-11-22(19-23(26)20-30-27)10-9-21-7-4-3-5-8-21/h3-5,7-16,19H,6,17-18,20H2,1-2H3/b10-9+/t27-/m0/s1
InChIKeyMLWGDFBBAVXEAS-NRXURXQESA-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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Related Compounds

Escitalopram
CID 146570
Citalopram
CID 2771
Citalopram Hydrobromide
CID 77995
Blarcamesine
CID 9882189
Didesmethylcitalopram
CID 162976
Citalopram N-oxide
CID 10068142
Desmethylcitalopram
CID 162180
(-)-Citalopram
CID 6101829
Blarcamesine Hydrochloride
CID 46932299
Desmethylescitalopram
CID 11255350
Piperidine derivative 1
CID 72792768
1''-(2-phenylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10041768

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 46914334) is 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(/C=C/c3ccccc3)ccc21.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is MLWGDFBBAVXEAS-NRXURXQESA-N. The full InChI is InChI=1S/C27H28FNO/c1-29(2)18-6-17-27(24-12-14-25(28)15-13-24)26-16-11-22(19-23(26)20-30-27)10-9-21-7-4-3-5-8-21/h3-5,7-16,19H,6,17-18,20H2,1-2H3/b10-9+/t27-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[(1S)-1-(4-fluorophenyl)-5-[(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-[(1S)-1-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 46914334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).