(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol

C27H26FNO3 — CID 67014220

IUPAC(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol
SMILESO[C@@H](CNC1CCCc2ccccc21)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C27H26FNO3/c28-21-10-13-25-20(14-21)16-32-27(25)19-8-11-23(12-9-19)31-17-22(30)15-29-26-7-3-5-18-4-1-2-6-24(18)26/h1-2,4,6,8-14,16,22,26,29-30H,3,5,7,15,17H2/t22-,26?/m0/s1
InChIKeyHSLKGVWNNCTASO-CHQVSRGASA-N
MW431.51 g/mol
LogP5.65
Rot. Bonds7

About (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol

(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol (PubChem CID 67014220) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol
PubChem CID67014220
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol
SMILESO[C@@H](CNC1CCCc2ccccc21)COc1ccc(-c2occ3cc(F)ccc23)cc1
InChIInChI=1S/C27H26FNO3/c28-21-10-13-25-20(14-21)16-32-27(25)19-8-11-23(12-9-19)31-17-22(30)15-29-26-7-3-5-18-4-1-2-6-24(18)26/h1-2,4,6,8-14,16,22,26,29-30H,3,5,7,15,17H2/t22-,26?/m0/s1
InChIKeyHSLKGVWNNCTASO-CHQVSRGASA-N
XLogP5.65
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
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-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol (CID 67014220) is (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol is O[C@@H](CNC1CCCc2ccccc21)COc1ccc(-c2occ3cc(F)ccc23)cc1.
What is the InChIKey of (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol?
The InChIKey is HSLKGVWNNCTASO-CHQVSRGASA-N. The full InChI is InChI=1S/C27H26FNO3/c28-21-10-13-25-20(14-21)16-32-27(25)19-8-11-23(12-9-19)31-17-22(30)15-29-26-7-3-5-18-4-1-2-6-24(18)26/h1-2,4,6,8-14,16,22,26,29-30H,3,5,7,15,17H2/t22-,26?/m0/s1.
What are the key properties of (2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol?
(2S)-1-[4-(5-fluoro-2-benzofuran-1-yl)phenoxy]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol has a molecular weight of 431.51 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 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-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-ol is sourced from PubChem (CID 67014220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).