2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid

C25H21NO5 — CID 86301132

IUPAC2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid
SMILESN#Cc1cccc(-c2cccc(COc3ccc(C4(OCC(=O)O)COC4)cc3)c2)c1
InChIInChI=1S/C25H21NO5/c26-13-18-3-1-5-20(11-18)21-6-2-4-19(12-21)14-30-23-9-7-22(8-10-23)25(16-29-17-25)31-15-24(27)28/h1-12H,14-17H2,(H,27,28)
InChIKeyYDSODTKWPLXMBM-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.13
Rot. Bonds8

About 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid

2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid (PubChem CID 86301132) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid
PubChem CID86301132
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid
SMILESN#Cc1cccc(-c2cccc(COc3ccc(C4(OCC(=O)O)COC4)cc3)c2)c1
InChIInChI=1S/C25H21NO5/c26-13-18-3-1-5-20(11-18)21-6-2-4-19(12-21)14-30-23-9-7-22(8-10-23)25(16-29-17-25)31-15-24(27)28/h1-12H,14-17H2,(H,27,28)
InChIKeyYDSODTKWPLXMBM-UHFFFAOYSA-N
XLogP4.13
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid (CID 86301132) is 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid is N#Cc1cccc(-c2cccc(COc3ccc(C4(OCC(=O)O)COC4)cc3)c2)c1.
What is the InChIKey of 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid?
The InChIKey is YDSODTKWPLXMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c26-13-18-3-1-5-20(11-18)21-6-2-4-19(12-21)14-30-23-9-7-22(8-10-23)25(16-29-17-25)31-15-24(27)28/h1-12H,14-17H2,(H,27,28).
What are the key properties of 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid?
2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid has a molecular weight of 415.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-(3-cyanophenyl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetic acid is sourced from PubChem (CID 86301132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).