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

C28H30FNO — CID 72792491

IUPAC3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/Cc3ccccc3)ccc21
InChIInChI=1S/C28H30FNO/c1-30(2)19-7-18-28(25-13-15-26(29)16-14-25)27-17-12-23(20-24(27)21-31-28)11-6-10-22-8-4-3-5-9-22/h3-6,8-9,11-17,20H,7,10,18-19,21H2,1-2H3/b11-6+
InChIKeyHGUDYLWMIOZRNX-IZZDOVSWSA-N
MW415.55 g/mol
LogP6.20
Rot. Bonds8

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

3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 72792491) has the molecular formula C28H30FNO and a molecular weight of 415.55 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID72792491
Molecular FormulaC28H30FNO
Molecular Weight415.55 g/mol
Exact Mass415.23
IUPAC Name3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/Cc3ccccc3)ccc21
InChIInChI=1S/C28H30FNO/c1-30(2)19-7-18-28(25-13-15-26(29)16-14-25)27-17-12-23(20-24(27)21-31-28)11-6-10-22-8-4-3-5-9-22/h3-6,8-9,11-17,20H,7,10,18-19,21H2,1-2H3/b11-6+
InChIKeyHGUDYLWMIOZRNX-IZZDOVSWSA-N
XLogP6.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.55
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 72792491) is 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(/C=C/Cc3ccccc3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is HGUDYLWMIOZRNX-IZZDOVSWSA-N. The full InChI is InChI=1S/C28H30FNO/c1-30(2)19-7-18-28(25-13-15-26(29)16-14-25)27-17-12-23(20-24(27)21-31-28)11-6-10-22-8-4-3-5-9-22/h3-6,8-9,11-17,20H,7,10,18-19,21H2,1-2H3/b11-6+.
What are the key properties of 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 415.55 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-[(E)-3-phenylprop-1-enyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 72792491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).