[4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone

C28H26F3NO3 — CID 21435352

IUPAC[4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)c2oc3cccc(C(F)(F)F)c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H26F3NO3/c1-3-32(4-2)17-18-34-21-15-13-20(14-16-21)26(33)27-24(19-9-6-5-7-10-19)25-22(28(29,30)31)11-8-12-23(25)35-27/h5-16H,3-4,17-18H2,1-2H3
InChIKeyBEISCKOEGMPRNK-UHFFFAOYSA-N
MW481.51 g/mol
LogP7.07
Rot. Bonds9

About [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone

[4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone (PubChem CID 21435352) has the molecular formula C28H26F3NO3 and a molecular weight of 481.51 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone
PubChem CID21435352
Molecular FormulaC28H26F3NO3
Molecular Weight481.51 g/mol
Exact Mass481.19
IUPAC Name[4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone
SMILESCCN(CC)CCOc1ccc(C(=O)c2oc3cccc(C(F)(F)F)c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H26F3NO3/c1-3-32(4-2)17-18-34-21-15-13-20(14-16-21)26(33)27-24(19-9-6-5-7-10-19)25-22(28(29,30)31)11-8-12-23(25)35-27/h5-16H,3-4,17-18H2,1-2H3
InChIKeyBEISCKOEGMPRNK-UHFFFAOYSA-N
XLogP7.07
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone (CID 21435352) is [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone is CCN(CC)CCOc1ccc(C(=O)c2oc3cccc(C(F)(F)F)c3c2-c2ccccc2)cc1.
What is the InChIKey of [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is BEISCKOEGMPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO3/c1-3-32(4-2)17-18-34-21-15-13-20(14-16-21)26(33)27-24(19-9-6-5-7-10-19)25-22(28(29,30)31)11-8-12-23(25)35-27/h5-16H,3-4,17-18H2,1-2H3.
What are the key properties of [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone?
[4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 481.51 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diethylamino)ethoxy]phenyl]-[3-phenyl-4-(trifluoromethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 21435352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).