(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol

C25H24FNO3 — CID 67012910

IUPAC(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
SMILESCc1ccc(CNC[C@@H](O)COc2ccc(-c3occ4cc(F)ccc34)cc2)cc1
InChIInChI=1S/C25H24FNO3/c1-17-2-4-18(5-3-17)13-27-14-22(28)16-29-23-9-6-19(7-10-23)25-24-11-8-21(26)12-20(24)15-30-25/h2-12,15,22,27-28H,13-14,16H2,1H3/t22-/m1/s1
InChIKeyQGQIFHKIRZGNQK-JOCHJYFZSA-N
MW405.47 g/mol
LogP5.08
Rot. Bonds8

About (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol

(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol (PubChem CID 67012910) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
PubChem CID67012910
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
SMILESCc1ccc(CNC[C@@H](O)COc2ccc(-c3occ4cc(F)ccc34)cc2)cc1
InChIInChI=1S/C25H24FNO3/c1-17-2-4-18(5-3-17)13-27-14-22(28)16-29-23-9-6-19(7-10-23)25-24-11-8-21(26)12-20(24)15-30-25/h2-12,15,22,27-28H,13-14,16H2,1H3/t22-/m1/s1
InChIKeyQGQIFHKIRZGNQK-JOCHJYFZSA-N
XLogP5.08
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol (CID 67012910) is (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol is Cc1ccc(CNC[C@@H](O)COc2ccc(-c3occ4cc(F)ccc34)cc2)cc1.
What is the InChIKey of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
The InChIKey is QGQIFHKIRZGNQK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-17-2-4-18(5-3-17)13-27-14-22(28)16-29-23-9-6-19(7-10-23)25-24-11-8-21(26)12-20(24)15-30-25/h2-12,15,22,27-28H,13-14,16H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol?
(2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol has a molecular weight of 405.47 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 67012910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).