1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol

C25H25N3O3 — CID 24778194

IUPAC1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
SMILESOC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1
InChIInChI=1S/C25H25N3O3/c29-19(16-28-14-6-10-22(28)18-7-5-13-26-15-18)17-30-23-11-3-1-8-20(23)25-27-21-9-2-4-12-24(21)31-25/h1-5,7-9,11-13,15,19,22,29H,6,10,14,16-17H2
InChIKeyFNEBLCTZWCYYMQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol

1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol (PubChem CID 24778194) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
PubChem CID24778194
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol
SMILESOC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1
InChIInChI=1S/C25H25N3O3/c29-19(16-28-14-6-10-22(28)18-7-5-13-26-15-18)17-30-23-11-3-1-8-20(23)25-27-21-9-2-4-12-24(21)31-25/h1-5,7-9,11-13,15,19,22,29H,6,10,14,16-17H2
InChIKeyFNEBLCTZWCYYMQ-UHFFFAOYSA-N
XLogP4.47
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol (CID 24778194) is 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol is OC(COc1ccccc1-c1nc2ccccc2o1)CN1CCCC1c1cccnc1.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol?
The InChIKey is FNEBLCTZWCYYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-19(16-28-14-6-10-22(28)18-7-5-13-26-15-18)17-30-23-11-3-1-8-20(23)25-27-21-9-2-4-12-24(21)31-25/h1-5,7-9,11-13,15,19,22,29H,6,10,14,16-17H2.
What are the key properties of 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol?
1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol has a molecular weight of 415.49 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-yl)phenoxy]-3-(2-pyridin-3-ylpyrrolidin-1-yl)propan-2-ol is sourced from PubChem (CID 24778194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).