(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol

C26H26FNO3 — CID 67013711

IUPAC(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol
SMILESCN(CCc1ccccc1)C[C@H](O)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C26H26FNO3/c1-28(14-13-19-5-3-2-4-6-19)16-23(29)18-30-24-10-7-20(8-11-24)26-25-12-9-22(27)15-21(25)17-31-26/h2-12,15,17,23,29H,13-14,16,18H2,1H3/t23-/m0/s1
InChIKeyNIUZUNFNTACKLU-QHCPKHFHSA-N
MW419.50 g/mol
LogP5.15
Rot. Bonds9

About (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol

(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol (PubChem CID 67013711) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol
PubChem CID67013711
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol
SMILESCN(CCc1ccccc1)C[C@H](O)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C26H26FNO3/c1-28(14-13-19-5-3-2-4-6-19)16-23(29)18-30-24-10-7-20(8-11-24)26-25-12-9-22(27)15-21(25)17-31-26/h2-12,15,17,23,29H,13-14,16,18H2,1H3/t23-/m0/s1
InChIKeyNIUZUNFNTACKLU-QHCPKHFHSA-N
XLogP5.15
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol (CID 67013711) is (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol is CN(CCc1ccccc1)C[C@H](O)COc1ccc(-c2occ3cc(F)ccc23)cc1.
What is the InChIKey of (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol?
The InChIKey is NIUZUNFNTACKLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-28(14-13-19-5-3-2-4-6-19)16-23(29)18-30-24-10-7-20(8-11-24)26-25-12-9-22(27)15-21(25)17-31-26/h2-12,15,17,23,29H,13-14,16,18H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol?
(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol has a molecular weight of 419.50 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[methyl(2-phenylethyl)amino]propan-2-ol is sourced from PubChem (CID 67013711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).