3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile

C21H21N3O3 — CID 138471365

IUPAC3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESCOc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C)c1
InChIInChI=1S/C21H21N3O3/c1-15(27-20-8-7-17(13-22)11-21(20)25-3)14-26-19-6-4-5-18(12-19)24-10-9-23-16(24)2/h4-12,15H,14H2,1-3H3/t15-/m0/s1
InChIKeySILCBNWSDQDKBJ-HNNXBMFYSA-N
MW363.42 g/mol
LogP3.91
Rot. Bonds7

About 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile

3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile (PubChem CID 138471365) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile
PubChem CID138471365
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESCOc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C)c1
InChIInChI=1S/C21H21N3O3/c1-15(27-20-8-7-17(13-22)11-21(20)25-3)14-26-19-6-4-5-18(12-19)24-10-9-23-16(24)2/h4-12,15H,14H2,1-3H3/t15-/m0/s1
InChIKeySILCBNWSDQDKBJ-HNNXBMFYSA-N
XLogP3.91
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The IUPAC name of 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile (CID 138471365) is 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile is COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C)c1.
What is the InChIKey of 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The InChIKey is SILCBNWSDQDKBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15(27-20-8-7-17(13-22)11-21(20)25-3)14-26-19-6-4-5-18(12-19)24-10-9-23-16(24)2/h4-12,15H,14H2,1-3H3/t15-/m0/s1.
What are the key properties of 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile?
3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile has a molecular weight of 363.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2S)-1-[3-(2-methylimidazol-1-yl)phenoxy]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 138471365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).